1-cyclohexyl-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,4-diazepane

• ChemBase编号: 762292
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nc(on1)CC)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C15H26N4O/c1-2-14-16-15(17-20-14)19-10-6-9-18(11-12-19)13-7-4-3-5-8-13/h13H,2-12H2,1H3
• InChIKey: ZBUXRRUPOUAJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2833234
• LogD (pH = 7.4): 1.2566575
• Log P: 2.968052
• 摩尔折射率: 82.046 cm^3
• 极化性: 30.503819 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3