1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}azepan-2-one

• ChemBase编号: 702060
• 分子式: C14H15F4NO
• 平均质量: 289.2686128
• 单一同位素质量: 289.10897699
• SMILES: N1(C(=O)CCCCC1)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O=C1CCCCCN1Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C14H15F4NO/c15-12-8-11(14(16,17)18)6-5-10(12)9-19-7-3-1-2-4-13(19)20/h5-6,8H,1-4,7,9H2
• InChIKey: MNWMMSLEDKCNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}azepan-2-one
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}azepan-2-one
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]azepan-2-one

理论计算性质

JChem

• 质子受体: 1
• 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: 24.593977 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

Provided by Chembridge

• 质子受体: 1
• 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