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

• ChemBase编号: 687700
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H19ClN6O/c19-15-4-2-1-3-14(15)11-16-22-18(26-23-16)13-24-7-9-25(10-8-24)17-12-20-5-6-21-17/h1-6,12H,7-11,13H2
• InChIKey: FELHCONHNPCXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]pyrazine
• 别名: 2-(4-{[3-(2-chlorobenzyl)-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): 2.4408503
• LogD (pH = 7.4): 2.750945
• Log P: 2.7567556
• 摩尔折射率: 101.2432 cm^3
• 极化性: 37.63692 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.68
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5