1-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 539677
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(=O)c(cn(c1)CCc1cc(c(cc1)OC)O)Oc1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)CCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-27-18-8-7-14(11-17(18)23)9-10-22-12-16(21(25)26)20(24)19(13-22)28-15-5-3-2-4-6-15/h2-8,11-13,23H,9-10H2,1H3,(H,25,26)
• InChIKey: SYUOWIADQGIPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6582727
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5138438
• LogD (pH = 7.4): 0.030132253
• Log P: 3.3529685
• 摩尔折射率: 103.0244 cm^3
• 极化性: 38.9164 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.44
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7