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

• ChemBase编号: 686021
• 分子式: C13H13FN2O4S
• 平均质量: 312.3167232
• 单一同位素质量: 312.05800613
• SMILES: c1(ncoc1C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1ncoc1C
• InChI: InChI=1S/C13H13FN2O4S/c1-9-12(16-8-20-9)13(17)15-6-7-21(18,19)11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H,15,17)
• InChIKey: FLPXPCJADKMQKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.239328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51178575
• LogD (pH = 7.4): 0.51178575
• Log P: 0.5117858
• 摩尔折射率: 73.3326 cm^3
• 极化性: 28.199852 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: 0.36
• LOG S: -1.78
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5