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

• ChemBase编号: 224011
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H18N2O4/c1-27-15-9-7-13(8-10-15)16-11-18(24)22-19-17(21(25)26)12-23(20(16)19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,22,24)(H,25,26)
• InChIKey: KABQKXKODVCXMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279921
• PubChem CID: 49652662

理论计算性质

• Acid pKa: 3.742024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4748614
• LogD (pH = 7.4): -0.13320594
• Log P: 3.2352
• 摩尔折射率: 112.2558 cm^3
• 极化性: 38.736523 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 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