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

• ChemBase编号: 840673
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CN1CCN(c2nccnc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C18H20N6O2/c1-25-15-4-2-14(3-5-15)18-21-17(26-22-18)13-23-8-10-24(11-9-23)16-12-19-6-7-20-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: VQJMMYAIHKUFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4189098
• LogD (pH = 7.4): 2.0169678
• Log P: 2.0337055
• 摩尔折射率: 108.9664 cm^3
• 极化性: 37.18441 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.77
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 4