N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

• ChemBase编号: 854824
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: C1(C(=O)N(C(Cc2nccc(c2)C)C)C)(C(F)(F)F)CC1
• Canonical SMILES: CC(N(C(=O)C1(CC1)C(F)(F)F)C)Cc1nccc(c1)C
• InChI: InChI=1S/C15H19F3N2O/c1-10-4-7-19-12(8-10)9-11(2)20(3)13(21)14(5-6-14)15(16,17)18/h4,7-8,11H,5-6,9H2,1-3H3
• InChIKey: CCLXXTVVMREEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1-(trifluoromethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6753216
• LogD (pH = 7.4): 2.8693848
• Log P: 2.8725832
• 摩尔折射率: 73.1849 cm^3
• 极化性: 27.519726 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.24
• LOG S: -2.0
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4