1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase编号: 408195
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(nc(on1)CN1CCN(c2nonc2C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N6O2/c1-17-23(27-31-25-17)29-14-12-28(13-15-29)16-20-24-22(26-30-20)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21H,12-16H2,1H3
• InChIKey: HOKCZVQIXYJGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.128323
• LogD (pH = 7.4): 4.298421
• Log P: 4.301084
• 摩尔折射率: 120.3838 cm^3
• 极化性: 43.989742 Å^3
• 极化表面积: 84.32 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: 7
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6