1-(2-hydroxy-3-phenylpropyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 599169
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: c1(c(=O)c(cn(c1)CC(Cc1ccccc1)O)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H19NO5/c23-16(11-15-7-3-1-4-8-15)12-22-13-18(21(25)26)20(24)19(14-22)27-17-9-5-2-6-10-17/h1-10,13-14,16,23H,11-12H2,(H,25,26)
• InChIKey: QEVAOQZNLXGNBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8858213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5645058
• LogD (pH = 7.4): -0.03698854
• Log P: 3.1838703
• 摩尔折射率: 100.5428 cm^3
• 极化性: 38.231594 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.12
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 7