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

• ChemBase编号: 223632
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N2O6/c1-29-16-8-12(9-17(30-2)21(16)26)14-10-18(25)23-19-15(22(27)28)11-24(20(14)19)13-6-4-3-5-7-13/h3-9,11,14,26H,10H2,1-2H3,(H,23,25)(H,27,28)
• InChIKey: MMXUPCUNBNZGJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279542
• PubChem CID: 49652374

理论计算性质

• Acid pKa: 3.7420225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.937697
• LogD (pH = 7.4): -0.6753718
• Log P: 2.6981
• 摩尔折射率: 120.6999 cm^3
• 极化性: 41.891243 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 5
• 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