1-methyl-2-oxo-6-(propan-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 393009
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-11(2)15-9-8-14(17(25)23(15)3)16(24)22-10-12-4-6-13(7-5-12)18(19,20)21/h4-9,11H,10H2,1-3H3,(H,22,24)
• InChIKey: XVNHVFDWJWUPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-6-(propan-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-2-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-2-oxo-N-[4-(trifluoromethyl)benzyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.607898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.936404
• LogD (pH = 7.4): 2.9364038
• Log P: 2.936404
• 摩尔折射率: 91.1362 cm^3
• 极化性: 32.85684 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: 2.58
• LOG S: -3.97
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5