N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 705626
• 分子式: C16H19F4NO2
• 平均质量: 333.3211728
• 单一同位素质量: 333.13519173
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)C1CC(OCC1)(C)C)F
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H19F4NO2/c1-15(2)8-11(5-6-23-15)14(22)21-9-10-3-4-13(17)12(7-10)16(18,19)20/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: XGORPSSMUHEYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-[4-fluoro-3-(trifluoromethyl)benzyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.237748
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0565686
• LogD (pH = 7.4): 3.0565681
• Log P: 3.0565689
• 摩尔折射率: 77.973 cm^3
• 极化性: 28.975916 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.83
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4