1-(5-hydroxypentyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 734502
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(c(=O)c(cn(c1)CCCCCO)Oc1ccccc1)C(=O)O
• Canonical SMILES: OCCCCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C17H19NO5/c19-10-6-2-5-9-18-11-14(17(21)22)16(20)15(12-18)23-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,19H,2,5-6,9-10H2,(H,21,22)
• InChIKey: NAQBQBQSKALCET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9397933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5654952
• LogD (pH = 7.4): -1.0597187
• Log P: 2.13286
• 摩尔折射率: 85.616 cm^3
• 极化性: 32.42347 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.99
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 8