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

• ChemBase编号: 223341
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1)OC
• InChI: InChI=1S/C22H20N2O5/c1-28-14-8-9-18(29-2)15(10-14)16-11-19(25)23-20-17(22(26)27)12-24(21(16)20)13-6-4-3-5-7-13/h3-10,12,16H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: KXJPVJFYQAFYLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279251
• PubChem CID: 49652150

理论计算性质

• Acid pKa: 3.742016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2221535
• LogD (pH = 7.4): -0.38591006
• Log P: 2.9825
• 摩尔折射率: 118.719 cm^3
• 极化性: 41.261757 Å^3
• 极化表面积: 89.79 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