5-chloro-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 658304
• 分子式: C16H16ClFN2O3
• 平均质量: 338.7612432
• 单一同位素质量: 338.08334828
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC(c1c(F)cccc1)O
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCC(c1ccccc1F)O
• InChI: InChI=1S/C16H16ClFN2O3/c1-8-13(16(23)20-9(2)14(8)17)15(22)19-7-12(21)10-5-3-4-6-11(10)18/h3-6,12,21H,7H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: LFWZSFVIIQHVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.672382
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.211683
• LogD (pH = 7.4): 1.20966
• Log P: 1.211709
• 摩尔折射率: 86.4473 cm^3
• 极化性: 32.16958 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4