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

• ChemBase编号: 626259
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(CN3CCN(Cc4nc(on4)C)CC3)cccc1non2
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C15H18N6O2/c1-11-16-14(18-22-11)10-21-7-5-20(6-8-21)9-12-3-2-4-13-15(12)19-23-17-13/h2-4H,5-10H2,1H3
• InChIKey: UJUGOJQKHSKEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43939263
• LogD (pH = 7.4): 1.1671077
• Log P: 1.4787278
• 摩尔折射率: 85.9077 cm^3
• 极化性: 32.82003 Å^3
• 极化表面积: 84.32 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: 8
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.85
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4