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

• ChemBase编号: 223815
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c12c(c(cn1c1ccc(cc1)OC)C(=O)O)NC(=O)CC2c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c2c1C(CC(=O)N2)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C23H22N2O6/c1-29-14-9-7-13(8-10-14)25-12-17(23(27)28)20-21(25)16(11-19(26)24-20)15-5-4-6-18(30-2)22(15)31-3/h4-10,12,16H,11H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: NHXBUHPACZHDOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279725
• PubChem CID: 49652512

理论计算性质

• Acid pKa: 3.7420158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9694534
• LogD (pH = 7.4): -0.6386102
• Log P: 2.7298
• 摩尔折射率: 125.1822 cm^3
• 极化性: 43.793163 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