4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one

• ChemBase编号: 553492
• 分子式: C13H14F3NO2
• 平均质量: 273.2509696
• 单一同位素质量: 273.09766335
• SMILES: N1(C(=O)CCOCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCOCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)11-4-2-1-3-10(11)9-17-6-8-19-7-5-12(17)18/h1-4H,5-9H2
• InChIKey: WDOVQOHHTJGHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• IUPAC传统名: 4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• 别名: 4-[2-(trifluoromethyl)benzyl]-1,4-oxazepan-5-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.9107516
• LogD (pH = 7.4): 1.9107517
• Log P: 1.9107517
• 摩尔折射率: 64.0294 cm^3
• 极化性: 23.7243 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2