3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 855343
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2/c1-12-3-2-4-16(24)22(12)10-9-15(23)21-11-13-5-7-14(8-6-13)17(18,19)20/h2-8H,9-11H2,1H3,(H,21,23)
• InChIKey: LDVVIGRLXIYCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[4-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.940008
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1766617
• LogD (pH = 7.4): 2.1766617
• Log P: 2.1766617
• 摩尔折射率: 86.8503 cm^3
• 极化性: 31.03786 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.2
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6