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

• ChemBase编号: 223498
• 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)CC2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N2O5/c1-28-17-9-8-13(10-18(17)29-2)15-11-19(25)23-20-16(22(26)27)12-24(21(15)20)14-6-4-3-5-7-14/h3-10,12,15H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: UYSWECJKELNYII-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279408
• PubChem CID: 49652269

理论计算性质

• Acid pKa: 3.742024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2221612
• LogD (pH = 7.4): -0.385906
• Log P: 2.9825
• 摩尔折射率: 118.719 cm^3
• 极化性: 41.26399 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