1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride

• ChemBase编号: 241727
• 分子式: C14H24ClN3O
• 平均质量: 285.81286
• 单一同位素质量: 285.16079008
• SMILES: n1c(noc1C1CCCC1)C1(N)CCCCCC1.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)C1CCCC1.Cl
• InChI: InChI=1S/C14H23N3O.ClH/c15-14(9-5-1-2-6-10-14)13-16-12(18-17-13)11-7-3-4-8-11;/h11H,1-10,15H2;1H
• InChIKey: ZDABELVTCKQKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride
• IUPAC传统名: 1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride
• 别名: 1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride

登记号

• MDL号: MFCD22565904
• PubChem SID: 164297637
• PubChem CID: 71756849

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.811773
• LogD (pH = 7.4): 2.5406656
• Log P: 3.309722
• 摩尔折射率: 71.3551 cm^3
• 极化性: 27.52311 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 212 - 214°C
• 疏水性(logP): 2.857

产品相关信息

• 纯度: 95%