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

• ChemBase编号: 588901
• 分子式: C22H28N6O4
• 平均质量: 440.49552
• 单一同位素质量: 440.21720341
• SMILES: c1(nc(on1)CN1CCN(c2nc(cnc2C)C)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C22H28N6O4/c1-14-12-23-15(2)22(24-14)28-10-8-27(9-11-28)13-18-25-21(26-32-18)16-6-7-17(29-3)20(31-5)19(16)30-4/h6-7,12H,8-11,13H2,1-5H3
• InChIKey: WPBAAAINARXDCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.463788
• LogD (pH = 7.4): 2.02797
• Log P: 2.0429928
• 摩尔折射率: 131.0758 cm^3
• 极化性: 45.785534 Å^3
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.04
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 4