N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 621650
• 分子式: C15H17F4NO2
• 平均质量: 319.2945928
• 单一同位素质量: 319.11954167
• SMILES: C(c1cc(c(CNC(=O)C2(COC)CCC2)cc1)F)(F)(F)F
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H17F4NO2/c1-22-9-14(5-2-6-14)13(21)20-8-10-3-4-11(7-12(10)16)15(17,18)19/h3-4,7H,2,5-6,8-9H2,1H3,(H,20,21)
• InChIKey: LISPAANCZAMVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.045058
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0811458
• LogD (pH = 7.4): 3.081145
• Log P: 3.0811458
• 摩尔折射率: 73.1924 cm^3
• 极化性: 27.173079 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: 1.78
• LOG S: -3.05
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6