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

• ChemBase编号: 717848
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1CNC(CN1CCOCC1)C)C1CCCCC1
• Canonical SMILES: CC(CN1CCOCC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H28N4O2/c1-13(12-20-7-9-21-10-8-20)17-11-15-18-16(19-22-15)14-5-3-2-4-6-14/h13-14,17H,2-12H2,1H3
• InChIKey: AHHHINNSMXDNAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5831823
• LogD (pH = 7.4): 1.9457272
• Log P: 2.0907326
• 摩尔折射率: 86.5881 cm^3
• 极化性: 33.43508 Å^3
• 极化表面积: 63.42 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.92
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6