N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide

• ChemBase编号: 6052
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(onc1c1ccccc1)C
• Canonical SMILES: CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
• InChIKey: TZRHLKRLEZJVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide
• IUPAC传统名: N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide
• 别名: parecoxib

登记号

• PubChem SID: 99444910; 160969477
• PubChem CID: 119828

理论计算性质

JChem

• Acid pKa: 4.2414484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.71784
• LogD (pH = 7.4): 2.5722177
• Log P: 3.5128286
• 摩尔折射率: 98.9008 cm^3
• 极化性: 40.849915 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -4.36
• 溶解度: 1.62e-02 g/l

详细说明

DrugBank - DB08439

Drug information: experimental