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

• ChemBase编号: 617867
• 分子式: C11H10F3NO3
• 平均质量: 261.1972096
• 单一同位素质量: 261.06127785
• SMILES: C1(=O)N(Cc2cc(OC(F)(F)F)ccc2)CCO1
• Canonical SMILES: O=C1OCCN1Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c12-11(13,14)18-9-3-1-2-8(6-9)7-15-4-5-17-10(15)16/h1-3,6H,4-5,7H2
• InChIKey: AMRHLRQNXDHHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-[3-(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: 20.912842 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