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

• ChemBase编号: 224240
• 分子式: C23H20N2O7
• 平均质量: 436.4141
• 单一同位素质量: 436.12705099
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1ccc(C(=O)O)cc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)n1cc(c2c1C(CC(=O)N2)c1ccc(cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C23H20N2O7/c1-31-14-7-8-17(18(9-14)32-2)25-11-16(23(29)30)20-21(25)15(10-19(26)24-20)12-3-5-13(6-4-12)22(27)28/h3-9,11,15H,10H2,1-2H3,(H,24,26)(H,27,28)(H,29,30)
• InChIKey: JJEQIDGMKBNCDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280150
• PubChem CID: 51052224

理论计算性质

• 极化性: 43.64366 Å^3
• 极化表面积: 127.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5734463
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.70897126
• LogD (pH = 7.4): -4.042712
• Log P: 2.4984
• 摩尔折射率: 125.9752 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds