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

• ChemBase编号: 224164
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c12n(cc(c1NC(=O)CC2c1c(cc(cc1)OC)OC)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C1CC(=O)Nc2c1n(cc2C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C23H22N2O6/c1-29-14-6-4-5-13(9-14)25-12-18(23(27)28)21-22(25)17(11-20(26)24-21)16-8-7-15(30-2)10-19(16)31-3/h4-10,12,17H,11H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: BBIOBNJPQIAQSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280074
• PubChem CID: 51052149

理论计算性质

• Acid pKa: 3.7420096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9694474
• LogD (pH = 7.4): -0.63861334
• Log P: 2.7298
• 摩尔折射率: 125.1822 cm^3
• 极化性: 43.795315 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