1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride

• ChemBase编号: 258898
• 分子式: C12H24Cl2N4O
• 平均质量: 311.25116
• 单一同位素质量: 310.13271677
• SMILES: n1c(noc1CN(C)C)C1(N)CCCCCC1.Cl.Cl
• Canonical SMILES: CN(Cc1onc(n1)C1(N)CCCCCC1)C.Cl.Cl
• InChI: InChI=1S/C12H22N4O.2ClH/c1-16(2)9-10-14-11(15-17-10)12(13)7-5-3-4-6-8-12;;/h3-9,13H2,1-2H3;2*1H
• InChIKey: GGJCORKDTKDTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride
• IUPAC传统名: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride
• 别名: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride

登记号

• MDL号: MFCD11840146
• PubChem SID: 164314808
• PubChem CID: 42962309

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8858544
• LogD (pH = 7.4): 0.8402721
• Log P: 1.6444099
• 摩尔折射率: 68.1829 cm^3
• 极化性: 26.174206 Å^3
• 极化表面积: 68.18 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): 0.86

产品相关信息

• 纯度: 95%