N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 372513
• 分子式: C14H15F4NO2
• 平均质量: 305.2680128
• 单一同位素质量: 305.10389161
• SMILES: C1(C(=O)NCc2c(c(C(F)(F)F)ccc2)F)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H15F4NO2/c1-21-8-13(5-6-13)12(20)19-7-9-3-2-4-10(11(9)15)14(16,17)18/h2-4H,5-8H2,1H3,(H,19,20)
• InChIKey: MLOVHPIPQHNDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.93852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6365771
• LogD (pH = 7.4): 2.636576
• Log P: 2.6365771
• 摩尔折射率: 68.5914 cm^3
• 极化性: 25.374115 Å^3
• 极化表面积: 38.33 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: 1.4
• LOG S: -2.62
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6