N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 689804
• 分子式: C14H17F4NO2
• 平均质量: 307.2838928
• 单一同位素质量: 307.11954167
• SMILES: C(c1cc(cc(c1)CNC(=O)C(COC)(C)C)F)(F)(F)F
• Canonical SMILES: COCC(C(=O)NCc1cc(F)cc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C14H17F4NO2/c1-13(2,8-21-3)12(20)19-7-9-4-10(14(16,17)18)6-11(15)5-9/h4-6H,7-8H2,1-3H3,(H,19,20)
• InChIKey: XRYXYUSODRHRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.050286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.100303
• LogD (pH = 7.4): 3.1003022
• Log P: 3.100303
• 摩尔折射率: 70.3936 cm^3
• 极化性: 26.06136 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: 1.91
• LOG S: -3.07
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6