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

• ChemBase编号: 755350
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(noc1/C=C/c1ccccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-19-9-11-20(12-10-19)13-15-17-16(21-18-15)8-7-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3/b8-7+
• InChIKey: NZQLRALUCVNJFM-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({5-[(E)-2-phenylvinyl]-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): 0.6919589
• LogD (pH = 7.4): 2.3884037
• Log P: 2.8335233
• 摩尔折射率: 85.6345 cm^3
• 极化性: 31.993326 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: 2.16
• LOG S: -2.11
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4