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

• ChemBase编号: 278731
• 分子式: C12H24Cl2N4O
• 平均质量: 311.25116
• 单一同位素质量: 310.13271677
• SMILES: n1c(onc1CN1CCCNCC1)C(C)(C)C.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)CN1CCNCCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C12H22N4O.2ClH/c1-12(2,3)11-14-10(15-17-11)9-16-7-4-5-13-6-8-16;;/h13H,4-9H2,1-3H3;2*1H
• InChIKey: LQBBTPKEHUACFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20233504
• PubChem SID: 164334641
• PubChem CID: 53536971

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.684528
• LogD (pH = 7.4): -0.85997593
• Log P: 1.6719903
• 摩尔折射率: 68.4914 cm^3
• 极化性: 26.098223 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): 0.82

产品相关信息

• 纯度: 95%