3-(5-hydroxy-1H-indol-3-yl)-2-[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase编号: 209961
• 分子式: C29H26N2O8
• 平均质量: 530.52534
• 单一同位素质量: 530.1689158
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C29H26N2O8/c1-14-25(9-7-20-19-6-5-18(37-3)12-22(19)29(36)39-26(14)20)38-15(2)27(33)31-24(28(34)35)10-16-13-30-23-8-4-17(32)11-21(16)23/h4-9,11-13,15,24,30,32H,10H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: XNBXGCIVUNNXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)propanamido]propanoic acid

登记号

• PubChem SID: 164265871
• PubChem CID: 4836087

理论计算性质

• Acid pKa: 3.605214
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.1947927
• LogD (pH = 7.4): 0.7409445
• Log P: 4.085158
• 摩尔折射率: 140.469 cm^3
• 极化性: 56.23303 Å^3
• 极化表面积: 147.18 Å^2
• 可自由旋转的化学键: 8
• 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