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

• ChemBase编号: 663955
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3NO2/c1-9(2)12-8-20-13(19)18(12)7-10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12H,7-8H2,1-2H3/t12-/m1/s1
• InChIKey: YTQRQIPPBXCGQX-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(propan-2-yl)-3-{[4-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{[4-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-[4-(trifluoromethyl)benzyl]-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): 3.7712219
• LogD (pH = 7.4): 3.7712219
• Log P: 3.7712219
• 摩尔折射率: 67.9146 cm^3
• 极化性: 25.53233 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: 3.38
• LOG S: -4.18
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4