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

• ChemBase编号: 223914
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1)OC
• InChI: InChI=1S/C23H22N2O6/c1-29-17-11-19(31-3)18(30-2)9-14(17)15-10-20(26)24-21-16(23(27)28)12-25(22(15)21)13-7-5-4-6-8-13/h4-9,11-12,15H,10H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: XEDZQHSVPPIVKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279824
• PubChem CID: 49652587

理论计算性质

• Acid pKa: 3.742016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9694536
• LogD (pH = 7.4): -0.63861006
• Log P: 2.7298
• 摩尔折射率: 125.1822 cm^3
• 极化性: 43.79519 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 6
• 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