2-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 759804
• 分子式: C12H14FN3O5S
• 平均质量: 331.3200632
• 单一同位素质量: 331.06381978
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(=O)OCC2)c(cc1)F)N
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H14FN3O5S/c13-10-2-1-8(22(14,19)20)7-9(10)11(17)15-3-4-16-5-6-21-12(16)18/h1-2,7H,3-6H2,(H,15,17)(H2,14,19,20)
• InChIKey: UNGPDGJLDSVSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51043427
• LogD (pH = 7.4): -0.51310366
• Log P: -0.51040006
• 摩尔折射率: 74.3523 cm^3
• 极化性: 28.811474 Å^3
• 极化表面积: 118.8 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.27
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 5