2-chloro-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide

• ChemBase编号: 81743
• 分子式: C12H12ClN3O4S
• 平均质量: 329.75938
• 单一同位素质量: 329.02370456
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)CCl)Nc1noc(c1)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C12H12ClN3O4S/c1-8-6-11(15-20-8)16-21(18,19)10-4-2-9(3-5-10)14-12(17)7-13/h2-6H,7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: KOSZDYWVAWNFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide
• IUPAC传统名: 2-chloro-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide
• 别名: 2-chloro-N-(4-{[(5-methylisoxazol-3-yl)amino]sulphonyl}phenyl)acetamide

登记号

• MDL号: MFCD01474448
• PubChem SID: 162068862
• PubChem CID: 2777706

理论计算性质

• Acid pKa: 7.3775096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3894619
• LogD (pH = 7.4): 1.131365
• Log P: 1.3945296
• 摩尔折射率: 79.4116 cm^3
• 极化性: 29.83993 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true