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

• ChemBase编号: 260602
• 分子式: C12H18ClN3O2
• 平均质量: 271.74322
• 单一同位素质量: 271.10875451
• SMILES: c1(nc(on1)C)C1(NC(=O)CCl)CCCCCC1
• Canonical SMILES: ClCC(=O)NC1(CCCCCC1)c1noc(n1)C
• InChI: InChI=1S/C12H18ClN3O2/c1-9-14-11(16-18-9)12(15-10(17)8-13)6-4-2-3-5-7-12/h2-8H2,1H3,(H,15,17)
• InChIKey: FYJLTWSJLZPZIR-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)cycloheptyl]acetamide
• IUPAC传统名: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
• 别名: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide

登记号

• MDL号: MFCD18838634
• PubChem SID: 164316512
• PubChem CID: 54592475

理论计算性质

• Acid pKa: 9.742267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.208551
• LogD (pH = 7.4): 2.2067735
• Log P: 2.2085736
• 摩尔折射率: 68.9509 cm^3
• 极化性: 26.180386 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

• 疏水性(logP): 1.764

产品相关信息

• 纯度: 95%