6-ethyl-N-[2-(4-fluorophenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 483297
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O2/c1-2-14-9-12(10-15(20)19-14)16(21)18-8-7-11-3-5-13(17)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: JFBDALDOFOXUNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7490786
• LogD (pH = 7.4): 1.7489691
• Log P: 1.7490805
• 摩尔折射率: 80.6905 cm^3
• 极化性: 29.62213 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.57
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5