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

• ChemBase编号: 210782
• 分子式: C24H22N2O7
• 平均质量: 450.44068
• 单一同位素质量: 450.14270105
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)cc2)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H22N2O7/c1-12-13(2)24(31)33-21-9-16(4-5-17(12)21)32-11-22(28)26-20(23(29)30)7-14-10-25-19-6-3-15(27)8-18(14)19/h3-6,8-10,20,25,27H,7,11H2,1-2H3,(H,26,28)(H,29,30)
• InChIKey: DLWHAYISQKAJTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266692
• PubChem CID: 4837019

理论计算性质

• Acid pKa: 3.355706
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.58371633
• LogD (pH = 7.4): -0.70307195
• Log P: 2.713621
• 摩尔折射率: 117.7193 cm^3
• 极化性: 46.406994 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds