methyl 4-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 612763
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: n1c(noc1CN1CCN(c2nc(cnc2C)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H24N6O3/c1-14-12-22-15(2)20(23-14)27-10-8-26(9-11-27)13-18-24-19(25-30-18)16-4-6-17(7-5-16)21(28)29-3/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: CYORHNRTLMPXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0699835
• LogD (pH = 7.4): 2.6698847
• Log P: 2.6867146
• 摩尔折射率: 123.7115 cm^3
• 极化性: 42.63446 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5