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

• ChemBase编号: 317354
• 分子式: C14H17F2NO3
• 平均质量: 285.2864864
• 单一同位素质量: 285.11764985
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C(=O)OC[C@@H]1C(C)C)F
• InChI: InChI=1S/C14H17F2NO3/c1-9(2)12-8-19-14(18)17(12)7-10-3-5-11(6-4-10)20-13(15)16/h3-6,9,12-13H,7-8H2,1-2H3/t12-/m1/s1
• InChIKey: MCXSSQNLQJICFW-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{[4-(difluoromethoxy)phenyl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{[4-(difluoromethoxy)phenyl]methyl}-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[4-(difluoromethoxy)benzyl]-4-isopropyl-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): 3.6624603
• LogD (pH = 7.4): 3.6624603
• Log P: 3.6624603
• 摩尔折射率: 68.413 cm^3
• 极化性: 26.449812 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.77
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5