3-(5-hydroxy-1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamido)propanoic acid

• ChemBase编号: 207885
• 分子式: C30H26N2O8
• 平均质量: 542.53604
• 单一同位素质量: 542.1689158
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C30H26N2O8/c1-16(29(35)32-26(30(36)37)11-18-15-31-25-10-5-19(33)12-24(18)25)39-21-8-9-22-23(14-28(34)40-27(22)13-21)17-3-6-20(38-2)7-4-17/h3-10,12-16,26,31,33H,11H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: BAXWAFNJUDITDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamido)propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}propanamido)propanoic acid

登记号

• PubChem SID: 164263795
• PubChem CID: 4833747

理论计算性质

• Acid pKa: 3.4065123
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.7815844
• LogD (pH = 7.4): 0.4587056
• Log P: 3.8629673
• 摩尔折射率: 153.59 cm^3
• 极化性: 56.65657 Å^3
• 极化表面积: 147.18 Å^2
• 可自由旋转的化学键: 9
• 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