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

• ChemBase编号: 273581
• 分子式: C10H20Cl2N4O
• 平均质量: 283.198
• 单一同位素质量: 282.10141664
• SMILES: n1c(noc1CC)CN1CCCNCC1.Cl.Cl
• Canonical SMILES: CCc1onc(n1)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C10H18N4O.2ClH/c1-2-10-12-9(13-15-10)8-14-6-3-4-11-5-7-14;;/h11H,2-8H2,1H3;2*1H
• InChIKey: HPSHJRAYEXCIEP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18785515
• PubChem SID: 164329491
• PubChem CID: 54592879

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8188791
• LogD (pH = 7.4): -1.9867035
• Log P: 0.54541457
• 摩尔折射率: 59.4159 cm^3
• 极化性: 22.42384 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: 179 - 181°C
• 疏水性(logP): 0.022

产品相关信息

• 纯度: 95%