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

• ChemBase编号: 397569
• 分子式: C14H15FN2O4S
• 平均质量: 326.3433032
• 单一同位素质量: 326.07365619
• SMILES: c1(noc(c1)CC)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1onc(c1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O4S/c1-2-11-9-13(17-21-11)14(18)16-7-8-22(19,20)12-5-3-10(15)4-6-12/h3-6,9H,2,7-8H2,1H3,(H,16,18)
• InChIKey: MZMXQVGKPNQIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.402509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4569621
• LogD (pH = 7.4): 1.4569584
• Log P: 1.4569622
• 摩尔折射率: 78.5892 cm^3
• 极化性: 30.018667 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.31
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6