1-(methoxymethyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}cyclobutane-1-carboxamide

• ChemBase编号: 712214
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: C(c1c(C(NC(=O)C2(COC)CCC2)C)cccc1)(F)(F)F
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3NO2/c1-11(12-6-3-4-7-13(12)16(17,18)19)20-14(21)15(10-22-2)8-5-9-15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,21)
• InChIKey: GZMXNSVFGBZFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3550189
• LogD (pH = 7.4): 3.3550186
• Log P: 3.3550189
• 摩尔折射率: 77.3948 cm^3
• 极化性: 29.15935 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: 2.24
• LOG S: -3.41
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6