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

• ChemBase编号: 224242
• 分子式: C23H22N2O7
• 平均质量: 438.42998
• 单一同位素质量: 438.14270105
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1cc(c(cc1)O)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(c(c1)OC)O)C(=O)O)OC
• InChI: InChI=1S/C23H22N2O7/c1-30-13-5-7-18(31-2)16(9-13)25-11-15(23(28)29)21-22(25)14(10-20(27)24-21)12-4-6-17(26)19(8-12)32-3/h4-9,11,14,26H,10H2,1-3H3,(H,24,27)(H,28,29)
• InChIKey: DYQATDHYAXNNBK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280152
• PubChem CID: 51052226

理论计算性质

• Acid pKa: 3.74181
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.68483794
• LogD (pH = 7.4): -0.92437506
• Log P: 2.4454
• 摩尔折射率: 127.1631 cm^3
• 极化性: 44.432915 Å^3
• 极化表面积: 119.25 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