1-[3-(hydroxymethyl)phenyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 761860
• 分子式: C19H15NO5
• 平均质量: 337.3261
• 单一同位素质量: 337.09502259
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1cc(CO)ccc1)C(=O)O
• Canonical SMILES: OCc1cccc(c1)n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C19H15NO5/c21-12-13-5-4-6-14(9-13)20-10-16(19(23)24)18(22)17(11-20)25-15-7-2-1-3-8-15/h1-11,21H,12H2,(H,23,24)
• InChIKey: LSNHPAAMBXAWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8631194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.134195
• LogD (pH = 7.4): -0.45677242
• Log P: 2.775508
• 摩尔折射率: 92.5271 cm^3
• 极化性: 34.625134 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.62
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5