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

• ChemBase编号: 800398
• 分子式: C12H12FIN2O3
• 平均质量: 378.1381532
• 单一同位素质量: 377.98766847
• SMILES: CC(=O)NC[C@@H]1OC(=O)N(C1)c1cc(c(cc1)I)F
• Canonical SMILES: CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)I
• InChI: InChI=1S/C12H12FIN2O3/c1-7(17)15-5-9-6-16(12(18)19-9)8-2-3-11(14)10(13)4-8/h2-4,9H,5-6H2,1H3,(H,15,17)/t9-/m0/s1
• InChIKey: YLWDRZMLYRIMNV-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• IUPAC传统名: N-{[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• 别名: (S)-N-((3-(3-fluoro-4-iodophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide

理论计算性质

• Acid pKa: 13.736294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6760646
• LogD (pH = 7.4): 1.6760645
• Log P: 1.6760647
• 摩尔折射率: 74.3342 cm^3
• 极化性: 28.916273 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%