N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 793640
• 分子式: C12H11FN2O4S
• 平均质量: 298.2901432
• 单一同位素质量: 298.04235606
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1nocc1
• Canonical SMILES: O=C(c1ccon1)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O4S/c13-9-1-3-10(4-2-9)20(17,18)8-6-14-12(16)11-5-7-19-15-11/h1-5,7H,6,8H2,(H,14,16)
• InChIKey: NDGZVKPHGZFXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.303827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7348784
• LogD (pH = 7.4): 0.73487365
• Log P: 0.7348785
• 摩尔折射率: 68.9155 cm^3
• 极化性: 26.459877 Å^3
• 极化表面积: 89.27 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: 1
• Log P: -0.14
• LOG S: -2.57
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5