3-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 474012
• 分子式: C11H10F3NO3
• 平均质量: 261.1972096
• 单一同位素质量: 261.06127785
• SMILES: C1(=O)N(Cc2ccc(OC(F)(F)F)cc2)CCO1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCOC1=O)(F)F
• InChI: InChI=1S/C11H10F3NO3/c12-11(13,14)18-9-3-1-8(2-4-9)7-15-5-6-17-10(15)16/h1-4H,5-7H2
• InChIKey: VWODEIYUOVVMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-[4-(trifluoromethoxy)benzyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0204146
• LogD (pH = 7.4): 3.0204146
• Log P: 3.0204146
• 摩尔折射率: 51.5968 cm^3
• 极化性: 20.912813 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.15
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4