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

• ChemBase编号: 364978
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H20N6O2/c1-2-4-15(5-3-1)25-14-16-21-18(26-22-16)13-23-8-10-24(11-9-23)17-12-19-6-7-20-17/h1-7,12H,8-11,13-14H2
• InChIKey: BUPFCVSCKKCAEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6172253
• LogD (pH = 7.4): 1.8701899
• Log P: 1.8745896
• 摩尔折射率: 97.6786 cm^3
• 极化性: 36.51514 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.78
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6