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

• ChemBase编号: 224169
• 分子式: C24H24N2O7
• 平均质量: 452.45656
• 单一同位素质量: 452.15835112
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1c(c(OC)ccc1)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1cccc(c1OC)OC)C(=O)O)OC
• InChI: InChI=1S/C24H24N2O7/c1-30-13-8-9-18(31-2)17(10-13)26-12-16(24(28)29)21-22(26)15(11-20(27)25-21)14-6-5-7-19(32-3)23(14)33-4/h5-10,12,15H,11H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: BHDMYAHWPBGBOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280079
• PubChem CID: 51052154

理论计算性质

• Acid pKa: 3.7418025
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7165461
• LogD (pH = 7.4): -0.89141965
• Log P: 2.4771
• 摩尔折射率: 131.6454 cm^3
• 极化性: 46.33692 Å^3
• 极化表面积: 108.25 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