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

• ChemBase编号: 662940
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: c1(=O)cc(C(=O)NCCc2ccc(F)cc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O2/c1-2-19-10-8-13(11-15(19)20)16(21)18-9-7-12-3-5-14(17)6-4-12/h3-6,8,10-11H,2,7,9H2,1H3,(H,18,21)
• InChIKey: DUZYQCMKABSADJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.604969
• LogD (pH = 7.4): 1.6049695
• Log P: 1.6049695
• 摩尔折射率: 79.9927 cm^3
• 极化性: 29.62213 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.24
• LOG S: -2.36
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5