1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}azepan-2-one

• ChemBase编号: 492744
• 分子式: C14H15F4NO
• 平均质量: 289.2686128
• 单一同位素质量: 289.10897699
• SMILES: C(c1cc(CN2C(=O)CCCCC2)cc(c1)F)(F)(F)F
• Canonical SMILES: Fc1cc(CN2CCCCCC2=O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F4NO/c15-12-7-10(6-11(8-12)14(16,17)18)9-19-5-3-1-2-4-13(19)20/h6-8H,1-5,9H2
• InChIKey: OQJIVVXSRXIZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}azepan-2-one
• IUPAC传统名: 1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}azepan-2-one
• 别名: 1-[3-fluoro-5-(trifluoromethyl)benzyl]azepan-2-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.2782276
• LogD (pH = 7.4): 3.2782276
• Log P: 3.2782276
• 摩尔折射率: 67.1593 cm^3
• 极化性: 24.594097 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1

Provided by Chembridge

• 质子供体: 0
• Log P: 2.84
• LOG S: -3.73
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1