1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

• ChemBase编号: 244178
• 分子式: C15H26ClN3O
• 平均质量: 299.83944
• 单一同位素质量: 299.17644015
• SMILES: c1(nc(on1)CC1CCCC1)C1(N)CCCCCC1.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)CC1CCCC1.Cl
• InChI: InChI=1S/C15H25N3O.ClH/c16-15(9-5-1-2-6-10-15)14-17-13(19-18-14)11-12-7-3-4-8-12;/h12H,1-11,16H2;1H
• InChIKey: JXNPTMFJSZDNFU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22628466
• PubChem SID: 164300088
• PubChem CID: 71757439

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0022546
• LogD (pH = 7.4): 2.7311182
• Log P: 3.5012302
• 摩尔折射率: 75.9302 cm^3
• 极化性: 29.363314 Å^3
• 极化表面积: 64.94 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: 164 - 166°C
• 疏水性(logP): 3.386

产品相关信息

• 纯度: 95%