2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(4-sulfamoylphenyl)acetamide

• ChemBase编号: 246193
• 分子式: C11H11ClN4O4S
• 平均质量: 330.74744
• 单一同位素质量: 330.01895353
• SMILES: S(=O)(=O)(c1ccc(NC(=O)Cc2nc(on2)CCl)cc1)N
• Canonical SMILES: ClCc1onc(n1)CC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H11ClN4O4S/c12-6-11-15-9(16-20-11)5-10(17)14-7-1-3-8(4-2-7)21(13,18)19/h1-4H,5-6H2,(H,14,17)(H2,13,18,19)
• InChIKey: YRNYYDBNKGJLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(4-sulfamoylphenyl)acetamide
• IUPAC传统名: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(4-sulfamoylphenyl)acetamide
• 别名: N-[4-(aminosulfonyl)phenyl]-2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]acetamide

登记号

• MDL号: MFCD06660799
• PubChem SID: 164302103
• PubChem CID: 4961913

理论计算性质

• Acid pKa: 10.272244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0838068
• LogD (pH = 7.4): 1.0832812
• Log P: 1.0838135
• 摩尔折射率: 77.2717 cm^3
• 极化性: 29.115858 Å^3
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%