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

• ChemBase编号: 223733
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H18N2O5/c1-28-17-9-12(7-8-16(17)24)14-10-18(25)22-19-15(21(26)27)11-23(20(14)19)13-5-3-2-4-6-13/h2-9,11,14,24H,10H2,1H3,(H,22,25)(H,26,27)
• InChIKey: FPHAQLUEDSLZSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279643
• PubChem CID: 49652450

理论计算性质

• Acid pKa: 3.7420237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1904453
• LogD (pH = 7.4): -0.4188655
• Log P: 2.9508
• 摩尔折射率: 114.2367 cm^3
• 极化性: 39.35544 Å^3
• 极化表面积: 100.79 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