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

• ChemBase编号: 276113
• 分子式: C11H22Cl2N4O
• 平均质量: 297.22458
• 单一同位素质量: 296.1170667
• SMILES: n1c(noc1C(C)C)CN1CCCNCC1.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)CN1CCNCCC1)C.Cl.Cl
• InChI: InChI=1S/C11H20N4O.2ClH/c1-9(2)11-13-10(14-16-11)8-15-6-3-4-12-5-7-15;;/h9,12H,3-8H2,1-2H3;2*1H
• InChIKey: HBQWPLPXGLWXJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19382044
• PubChem SID: 164332023
• PubChem CID: 54594013

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.277731
• LogD (pH = 7.4): -1.449954
• Log P: 1.0820761
• 摩尔折射率: 63.9904 cm^3
• 极化性: 24.260403 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

• 疏水性(logP): 0.42

产品相关信息

• 纯度: 95%