1-(methoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 699081
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: C(c1cc(CNC(=O)C2(COC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-21-10-14(6-3-7-14)13(20)19-9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: VJFYRHIYELTUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.938444
• LogD (pH = 7.4): 2.9384437
• Log P: 2.938444
• 摩尔折射率: 72.976 cm^3
• 极化性: 27.344374 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: 1.89
• LOG S: -3.01
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6