N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-(propan-2-yloxy)propanamide

• ChemBase编号: 409880
• 分子式: C14H17F4NO2
• 平均质量: 307.2838928
• 单一同位素质量: 307.11954167
• SMILES: C(c1cc(c(CNC(=O)C(OC(C)C)C)cc1)F)(F)(F)F
• Canonical SMILES: CC(OC(C(=O)NCc1ccc(cc1F)C(F)(F)F)C)C
• InChI: InChI=1S/C14H17F4NO2/c1-8(2)21-9(3)13(20)19-7-10-4-5-11(6-12(10)15)14(16,17)18/h4-6,8-9H,7H2,1-3H3,(H,19,20)
• InChIKey: DLNRTBNUZMEMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-(propan-2-yloxy)propanamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-isopropoxypropanamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-2-isopropoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.715234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1064367
• LogD (pH = 7.4): 3.1064184
• Log P: 3.106437
• 摩尔折射率: 70.28 cm^3
• 极化性: 26.06124 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: 2.29
• LOG S: -3.4
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6