1-(2,3-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 724717
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(oc(nn1)CCC)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C17H24N4O/c1-4-6-16-18-19-17(22-16)21-11-9-20(10-12-21)15-8-5-7-13(2)14(15)3/h5,7-8H,4,6,9-12H2,1-3H3
• InChIKey: JJULTWFLORLCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7773757
• LogD (pH = 7.4): 3.7801952
• Log P: 3.7802312
• 摩尔折射率: 91.1851 cm^3
• 极化性: 32.92116 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.53
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4