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

• ChemBase编号: 224178
• 分子式: C24H22N2O7
• 平均质量: 450.44068
• 单一同位素质量: 450.14270105
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1ccc(C(=O)OC)cc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(cc1)C(=O)OC)C(=O)O)OC
• InChI: InChI=1S/C24H22N2O7/c1-31-15-8-9-19(32-2)18(10-15)26-12-17(23(28)29)21-22(26)16(11-20(27)25-21)13-4-6-14(7-5-13)24(30)33-3/h4-10,12,16H,11H2,1-3H3,(H,25,27)(H,28,29)
• InChIKey: GKVBENWYUOHBLQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280088
• PubChem CID: 51052163

理论计算性质

• Acid pKa: 3.7418103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3695539
• LogD (pH = 7.4): -0.23841552
• Log P: 3.1301
• 摩尔折射率: 130.7443 cm^3
• 极化性: 45.72529 Å^3
• 极化表面积: 116.09 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