methyl 4-[(7-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 180729
• 分子式: C36H28N2O9
• 平均质量: 632.61552
• 单一同位素质量: 632.17948049
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1c[nH]c3c1cccc3)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H28N2O9/c1-43-34(40)23-11-13-25(14-12-23)46-32-21-44-31-18-26(15-16-28(31)33(32)39)47-35(41)30(17-24-19-37-29-10-6-5-9-27(24)29)38-36(42)45-20-22-7-3-2-4-8-22/h2-16,18-19,21,30,37H,17,20H2,1H3,(H,38,42)/t30-/m1/s1
• InChIKey: GNXZVDUHDINQON-SSEXGKCCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: methyl 4-[(7-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164236639
• PubChem CID: 16395038

理论计算性质

• Acid pKa: 12.86892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.3995805
• LogD (pH = 7.4): 6.399579
• Log P: 6.3995805
• 摩尔折射率: 169.9122 cm^3
• 极化性: 66.537224 Å^3
• 极化表面积: 142.25 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds