4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one

• ChemBase编号: 618416
• 分子式: C13H13F4NO2
• 平均质量: 291.2414328
• 单一同位素质量: 291.08824154
• SMILES: c1(C(F)(F)F)c(cc(CN2C(=O)CCOCC2)cc1)F
• Canonical SMILES: O=C1CCOCCN1Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C13H13F4NO2/c14-11-7-9(1-2-10(11)13(15,16)17)8-18-4-6-20-5-3-12(18)19/h1-2,7H,3-6,8H2
• InChIKey: ZRFIWTYFMPWWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• IUPAC传统名: 4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• 别名: 4-[3-fluoro-4-(trifluoromethyl)benzyl]-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0534537
• LogD (pH = 7.4): 2.0534537
• Log P: 2.0534537
• 摩尔折射率: 64.2458 cm^3
• 极化性: 23.58076 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.83
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3