[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl][1-(1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase编号: 763494
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(noc1CNC(Cn1cncc1)C)C1CCCCC1
• Canonical SMILES: CC(Cn1cncc1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C15H23N5O/c1-12(10-20-8-7-16-11-20)17-9-14-18-15(19-21-14)13-5-3-2-4-6-13/h7-8,11-13,17H,2-6,9-10H2,1H3
• InChIKey: VBBWDWOVQSKADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl][1-(1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl][1-(imidazol-1-yl)propan-2-yl]amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34089115
• LogD (pH = 7.4): 2.0658083
• Log P: 2.2269816
• 摩尔折射率: 81.435 cm^3
• 极化性: 30.908459 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.88
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6