(4S)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 514762
• 分子式: C14H15F4NO2
• 平均质量: 305.2680128
• 单一同位素质量: 305.10389161
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1ccc(c(c1)F)C(F)(F)F)C
• InChI: InChI=1S/C14H15F4NO2/c1-8(2)12-7-21-13(20)19(12)6-9-3-4-10(11(15)5-9)14(16,17)18/h3-5,8,12H,6-7H2,1-2H3/t12-/m1/s1
• InChIKey: VXFRAVNBSQOLLA-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[3-fluoro-4-(trifluoromethyl)benzyl]-4-isopropyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9139237
• LogD (pH = 7.4): 3.9139237
• Log P: 3.9139237
• 摩尔折射率: 68.131 cm^3
• 极化性: 25.374187 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.38
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4