7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-5-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

• ChemBase编号: 224108
• 分子式: C23H22N2O7
• 平均质量: 438.42998
• 单一同位素质量: 438.14270105
• SMILES: c12n(cc(c1NC(=O)CC2c1cc(c(c(c1)OC)O)OC)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)c1cc(OC)c(c(c1)OC)O)C(=O)O
• InChI: InChI=1S/C23H22N2O7/c1-30-14-6-4-5-13(9-14)25-11-16(23(28)29)20-21(25)15(10-19(26)24-20)12-7-17(31-2)22(27)18(8-12)32-3/h4-9,11,15,27H,10H2,1-3H3,(H,24,26)(H,28,29)
• InChIKey: TUCWRZZQZXPKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-5-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• IUPAC传统名: 7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-5-oxo-4H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

登记号

• PubChem SID: 164280018
• PubChem CID: 46948777

理论计算性质

• Acid pKa: 3.742016
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.68499064
• LogD (pH = 7.4): -0.92807513
• Log P: 2.4454
• 摩尔折射率: 127.1631 cm^3
• 极化性: 44.43059 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 6
• 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