1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride

• ChemBase编号: 276115
• 分子式: C11H20Cl2N4O
• 平均质量: 295.2087
• 单一同位素质量: 294.10141664
• SMILES: n1c(onc1CN1CCCNCC1)C1CC1.Cl.Cl
• Canonical SMILES: N1CCCN(CC1)Cc1noc(n1)C1CC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c1-4-12-5-7-15(6-1)8-10-13-11(16-14-10)9-2-3-9;;/h9,12H,1-8H2;2*1H
• InChIKey: YGNZORFYUUIYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride
• IUPAC传统名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride
• 别名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride

登记号

• MDL号: MFCD19382045
• PubChem SID: 164332025
• PubChem CID: 54594015

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7480922
• LogD (pH = 7.4): -1.9203869
• Log P: 0.61164176
• 摩尔折射率: 62.1882 cm^3
• 极化性: 23.53895 Å^3
• 极化表面积: 54.19 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: 176 - 178°C
• 疏水性(logP): -0.064

产品相关信息

• 纯度: 95%