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

• ChemBase编号: 223629
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c12c(c(cn1c1ccc(cc1)OC)C(=O)O)NC(=O)CC2c1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)n1cc(c2c1C(CC(=O)N2)c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C21H18N2O5/c1-28-15-8-4-13(5-9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-2-6-14(24)7-3-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)(H,26,27)
• InChIKey: RPALEDHIXHHUIN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279539
• PubChem CID: 49652373

理论计算性质

• Acid pKa: 3.742023
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1904174
• LogD (pH = 7.4): -0.42106587
• Log P: 2.9508
• 摩尔折射率: 114.2367 cm^3
• 极化性: 39.351433 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 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