N-ethyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 543458
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c1-2-19(10-15(16,17)18)13(21)8-20-12(9-23-14(20)22)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1
• InChIKey: DUKIRPUCCUZPQM-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: N-ethyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• 别名: N-ethyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.275171
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0793672
• LogD (pH = 7.4): 2.0793672
• Log P: 2.0793672
• 摩尔折射率: 76.0956 cm^3
• 极化性: 28.700605 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6