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

• ChemBase编号: 224252
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: c12n(cc(c1NC(=O)CC2c1cc(c(cc1)O)OC)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(c(c1)OC)O)C(=O)O
• InChI: InChI=1S/C22H20N2O6/c1-29-14-5-3-4-13(9-14)24-11-16(22(27)28)20-21(24)15(10-19(26)23-20)12-6-7-17(25)18(8-12)30-2/h3-9,11,15,25H,10H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: MDRNZHAOVLSSKP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280162
• PubChem CID: 51052237

理论计算性质

• Acid pKa: 3.742017
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.937739
• LogD (pH = 7.4): -0.6715688
• Log P: 2.6981
• 摩尔折射率: 120.6999 cm^3
• 极化性: 41.890545 Å^3
• 极化表面积: 110.02 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