N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 422355
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C16H21FN2O3/c1-11(2)14-10-22-16(21)19(14)9-15(20)18(3)8-12-4-6-13(17)7-5-12/h4-7,11,14H,8-10H2,1-3H3/t14-/m1/s1
• InChIKey: WJQBAXBLAYDTKJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide
• 别名: N-(4-fluorobenzyl)-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.36314
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.154468
• LogD (pH = 7.4): 2.154468
• Log P: 2.154468
• 摩尔折射率: 79.8575 cm^3
• 极化性: 30.840818 Å^3
• 极化表面积: 49.85 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: 2.25
• LOG S: -3.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5