![C39H37N5O7 Adénosin, N-benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-métil- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adénosin, N-benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-métil- (9CI, ACI) Gambar Unggul](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adénosin, N-benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-métil- (9CI, ACI)
| Sipat fisik konci | Nilai | Kaayaan |
| Beurat Molekul | 687.74 | - |
| Kapadetan (diprediksi) | 1,32±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr |
| pKa (diprediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OC)C=7C=CC=CC7
Isomerik SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6) C7=CC=CC=C7
InChI
InChI=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48- 2)21-17-28)50-22-31-33(45)34(49-3)38(51-31)44-24-42-32-35(40-23-41-36(32) 44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40 ,41,43,46)/t31-,33-,
34-,38-/m1/s1
InChI Key
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Ngaran séjén pikeun Zat ieu
N-Benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosine (ACI)
Spéktra sadia
1H NMR
13C NMR
Massa
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
Biologis
| Harta | Nilai | Kaayaan | Sumber |
| Faktor Biokonsentrasi | 47800 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,63 x 105 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.16 x 105 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2,23 x 105 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2,23 x 105 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.18 x 105 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,79 x 105 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 64900 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 10600 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3110 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Kaayaan | Sumber |
| Koc | 50200 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 2,26 x 105 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 2.29 x 105 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH 7;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Koc | 68000 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 11200 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 3260 | pH 10;Suhu: 25 °C | (1) ACD |
| logD | 6.67 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | 7.21 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | 7.33 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 7.34 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 7.34 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 7.33 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 7.25 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 6.80 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | 6.02 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | 5.49 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 7,344±0,723 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 2,7 x 10-6 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,2 x 10-5 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,7 x 10-6 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,8 x 10-6 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,8 x 10-6 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,8 x 10-6 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,8 x 10-6 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,4 x 10-6 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 9,6 x 10-6 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,7 x 10-5 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,9 x 10-4 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,4 x 10-6 g/L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 3,9 x 10-9 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,8 x 10-8 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,4 x 10-9 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,1 x 10-9 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,0 x 10-9 mol / L | pH 4;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,0 x 10-9 mol / L | pH 5;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Kalarutan molar | 4,0 x 10-9 mol / L | pH 6;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,9 x 10-9 mol / L | pH 7;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-8 mol / L | pH 8;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 8,3 x 10-8 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,8 x 10-7 mol / L | pH 10;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,9 x 10-9 mol / L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 687.74 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | Kaayaan | Sumber |
| Kapadetan | 1,32±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
| Volume Molar | 518,5±7,0 cm3/mol | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 12 | (1) ACD | |
| H Akséptor | 12 | (1) ACD | |
| H Donor | 2 | (1) ACD | |
| H Donor / Akséptor Jumlah | 14 | (1) ACD | |
| logP | 7,344±0,723 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 687.74 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | Kaayaan | Sumber |
| Wewengkon Permukaan Polar | 139 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
Spéktra sadia
13C NMR
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