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

• ChemBase编号: 521310
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(onc1CN1CCN(CC1)C)c1cc2cc(oc2cc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H20N4O2/c1-12-9-14-10-13(3-4-15(14)22-12)17-18-16(19-23-17)11-21-7-5-20(2)6-8-21/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: MBYRMYXQZBIDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(2-methyl-1-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[5-(2-methyl-1-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazine
• 别名: 1-methyl-4-{[5-(2-methyl-1-benzofuran-5-yl)-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): 0.36220026
• LogD (pH = 7.4): 2.0595505
• Log P: 2.5064754
• 摩尔折射率: 99.87 cm^3
• 极化性: 35.236073 Å^3
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.62
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 3