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

• ChemBase编号: 224192
• 分子式: C24H24N2O7
• 平均质量: 452.45656
• 单一同位素质量: 452.15835112
• SMILES: c12n(cc(c1NC(=O)CC2c1c(c(c(cc1)OC)OC)OC)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(c(c1OC)OC)OC)C(=O)O
• InChI: InChI=1S/C24H24N2O7/c1-30-14-7-5-6-13(10-14)26-12-17(24(28)29)20-21(26)16(11-19(27)25-20)15-8-9-18(31-2)23(33-4)22(15)32-3/h5-10,12,16H,11H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: IPBWVCZJHQTHBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280102
• PubChem CID: 51052177

理论计算性质

• Acid pKa: 3.7420094
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7167472
• LogD (pH = 7.4): -0.8913134
• Log P: 2.4771
• 摩尔折射率: 131.6454 cm^3
• 极化性: 46.334625 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 7
• 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