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

• ChemBase编号: 695476
• 分子式: C18H15FN2O4S
• 平均质量: 374.3861032
• 单一同位素质量: 374.07365619
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H15FN2O4S/c19-14-6-8-15(9-7-14)26(23,24)11-10-20-18(22)16-12-17(25-21-16)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,20,22)
• InChIKey: LURKQUJXSSJKPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.7348795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.302105
• LogD (pH = 7.4): 2.3021033
• Log P: 2.302105
• 摩尔折射率: 93.9292 cm^3
• 极化性: 37.221752 Å^3
• 极化表面积: 89.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 89.27 Å^2