2-(oxan-3-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 824987
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: C(c1ccc(CNC(=O)CC2COCCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(CC1CCCOC1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c16-15(17,18)13-5-3-11(4-6-13)9-19-14(20)8-12-2-1-7-21-10-12/h3-6,12H,1-2,7-10H2,(H,19,20)
• InChIKey: BYFCUJLEFIZVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-3-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(oxan-3-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(tetrahydro-2H-pyran-3-yl)-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.897934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4832702
• LogD (pH = 7.4): 2.4832702
• Log P: 2.4832704
• 摩尔折射率: 73.1977 cm^3
• 极化性: 27.344372 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.86
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5