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

• ChemBase编号: 664184
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C17H21F3N2O3/c1-11(2)14-10-25-16(24)22(14)9-15(23)21(3)8-12-5-4-6-13(7-12)17(18,19)20/h4-7,11,14H,8-10H2,1-3H3/t14-/m1/s1
• InChIKey: LXDZFCGFSVTWRX-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.363138
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8896146
• LogD (pH = 7.4): 2.8896146
• Log P: 2.8896146
• 摩尔折射率: 85.6148 cm^3
• 极化性: 32.30347 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: 2.77
• LOG S: -4.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6