2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 209097
• 分子式: C24H22N2O7
• 平均质量: 450.44068
• 单一同位素质量: 450.14270105
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C24H22N2O7/c1-12-7-22(29)33-23-13(2)20(6-4-16(12)23)32-11-21(28)26-19(24(30)31)8-14-10-25-18-5-3-15(27)9-17(14)18/h3-7,9-10,19,25,27H,8,11H2,1-2H3,(H,26,28)(H,30,31)
• InChIKey: NUKGJMUHRMWWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164265007
• PubChem CID: 4835143

理论计算性质

• Acid pKa: 3.450407
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.792156
• LogD (pH = 7.4): -0.56112075
• Log P: 2.8314917
• 摩尔折射率: 118.4034 cm^3
• 极化性: 46.334057 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