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

• ChemBase编号: 224216
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1ccccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1ccccc1)C(=O)O)OC
• InChI: InChI=1S/C22H20N2O5/c1-28-14-8-9-18(29-2)17(10-14)24-12-16(22(26)27)20-21(24)15(11-19(25)23-20)13-6-4-3-5-7-13/h3-10,12,15H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: PAXHOVIRMBAOQT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280126
• PubChem CID: 51052201

理论计算性质

• Acid pKa: 3.7418103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.221954
• LogD (pH = 7.4): -0.38601553
• Log P: 2.9825
• 摩尔折射率: 118.719 cm^3
• 极化性: 41.268257 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