N-{[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

• ChemBase编号: 798922
• 分子式: C12H12BrFN2O3
• 平均质量: 331.1376832
• 单一同位素质量: 330.00153247
• SMILES: CC(=O)NC[C@@H]1OC(=O)N(C1)c1cc(c(cc1)Br)F
• Canonical SMILES: CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C12H12BrFN2O3/c1-7(17)15-5-9-6-16(12(18)19-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3,(H,15,17)/t9-/m0/s1
• InChIKey: SYSAYGFWQXJHBE-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• IUPAC传统名: N-{[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• 别名: (5S)-N-[3-(4-BROMO-3-FLUOROPHENYL)-2-OXOOXAZOLIDIN-5-YLMETHYL]ACETAMIDE

登记号

• CAS号: 856677-05-9

理论计算性质

• Acid pKa: 13.730103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5158728
• LogD (pH = 7.4): 1.5158727
• Log P: 1.5158728
• 摩尔折射率: 68.5945 cm^3
• 极化性: 26.540655 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%