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

• ChemBase编号: 616789
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: n1c(noc1CN1CCN(c2nccnc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H17ClN6O/c18-14-3-1-13(2-4-14)17-21-16(25-22-17)12-23-7-9-24(10-8-23)15-11-19-5-6-20-15/h1-6,11H,7-10,12H2
• InChIKey: RBKWSKBAHNVELZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1790004
• LogD (pH = 7.4): 2.7772307
• Log P: 2.7939777
• 摩尔折射率: 107.308 cm^3
• 极化性: 36.549427 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.77
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4