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

• ChemBase编号: 727381
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(noc1c1ccc(C=C)cc1)CN1CCN(CC1)C
• Canonical SMILES: C=Cc1ccc(cc1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H20N4O/c1-3-13-4-6-14(7-5-13)16-17-15(18-21-16)12-20-10-8-19(2)9-11-20/h3-7H,1,8-12H2,2H3
• InChIKey: VLDNRPGETKRQQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7570387
• LogD (pH = 7.4): 2.454632
• Log P: 2.9020457
• 摩尔折射率: 95.5655 cm^3
• 极化性: 32.611107 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.05
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4