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

• ChemBase编号: 224162
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c12n(cc(c1NC(=O)CC2c1cc(c(cc1)OC)OC)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C23H22N2O6/c1-29-15-6-4-5-14(10-15)25-12-17(23(27)28)21-22(25)16(11-20(26)24-21)13-7-8-18(30-2)19(9-13)31-3/h4-10,12,16H,11H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: VQEQIPDTOOTNLG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280072
• PubChem CID: 46948779

理论计算性质

• Acid pKa: 3.7420173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.96945494
• LogD (pH = 7.4): -0.63860935
• Log P: 2.7298
• 摩尔折射率: 125.1822 cm^3
• 极化性: 43.79663 Å^3
• 极化表面积: 99.02 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