2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide

• ChemBase编号: 260548
• 分子式: C11H16ClN3O2
• 平均质量: 257.71664
• 单一同位素质量: 257.09310445
• SMILES: c1(nc(on1)C)C1(NC(=O)CCl)CCCCC1
• Canonical SMILES: ClCC(=O)NC1(CCCCC1)c1noc(n1)C
• InChI: InChI=1S/C11H16ClN3O2/c1-8-13-10(15-17-8)11(14-9(16)7-12)5-3-2-4-6-11/h2-7H2,1H3,(H,14,16)
• InChIKey: HGVKENVGEJUPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
• 别名: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide

登记号

• MDL号: MFCD18838628
• PubChem SID: 164316458
• PubChem CID: 54592459

理论计算性质

• Acid pKa: 9.62809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7883049
• LogD (pH = 7.4): 1.7859946
• Log P: 1.7883345
• 摩尔折射率: 64.3499 cm^3
• 极化性: 24.358145 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 93 - 95°C
• 疏水性(logP): 1.205

产品相关信息

• 纯度: 95%