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

• ChemBase编号: 224200
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1ccc(cc1)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C23H22N2O6/c1-29-14-6-4-13(5-7-14)16-11-20(26)24-21-17(23(27)28)12-25(22(16)21)18-10-15(30-2)8-9-19(18)31-3/h4-10,12,16H,11H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: BMLQCPDXSZGZIW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280110
• PubChem CID: 51052185

理论计算性质

• Acid pKa: 3.7418103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.96925396
• LogD (pH = 7.4): -0.6387155
• Log P: 2.7298
• 摩尔折射率: 125.1822 cm^3
• 极化性: 43.799313 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