3-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 638597
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n1c(noc1CN1CCN(c2nc(cnc2C)C)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N6O3/c1-13-10-21-14(2)20(22-13)26-7-5-25(6-8-26)11-18-23-19(24-29-18)15-3-4-16-17(9-15)28-12-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3
• InChIKey: RALJVTFCQDAIDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.7067338
• LogD (pH = 7.4): 2.3017697
• Log P: 2.318344
• 摩尔折射率: 117.4531 cm^3
• 极化性: 40.683796 Å^3
• 极化表面积: 89.64 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: 8
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.45
• 极化表面积: 89.64 Å^2
• 可自由旋转的化学键: 4