1-ethyl-6-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 735368
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2/c1-3-22-11(2)7-8-14(16(22)24)15(23)21-10-12-5-4-6-13(9-12)17(18,19)20/h4-9H,3,10H2,1-2H3,(H,21,23)
• InChIKey: RQSPGPZKMDGQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.532383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4057167
• LogD (pH = 7.4): 2.4057164
• Log P: 2.4057167
• 摩尔折射率: 86.8892 cm^3
• 极化性: 31.037859 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: 2.23
• LOG S: -3.57
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5