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

• ChemBase编号: 223793
• 分子式: C20H16N2O4
• 平均质量: 348.35204
• 单一同位素质量: 348.111007
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1ccc(cc1)O
• Canonical SMILES: O=C1CC(c2ccc(cc2)O)c2c(N1)c(cn2c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H16N2O4/c23-14-8-6-12(7-9-14)15-10-17(24)21-18-16(20(25)26)11-22(19(15)18)13-4-2-1-3-5-13/h1-9,11,15,23H,10H2,(H,21,24)(H,25,26)
• InChIKey: AYATVPRLCRTHPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279703
• PubChem CID: 49652493

理论计算性质

• Acid pKa: 3.7420232
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4431176
• LogD (pH = 7.4): -0.16836578
• Log P: 3.2035
• 摩尔折射率: 107.7735 cm^3
• 极化性: 36.82535 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3
• 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