1-ethyl-4-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

• ChemBase编号: 596203
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-24-10-12-25(13-11-24)19-9-8-16(14-21-19)20-22-18(23-27-20)15-26-17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3
• InChIKey: KYRBYQJWNARHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• 别名: 1-ethyl-4-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4820719
• LogD (pH = 7.4): 3.1794195
• Log P: 3.6172566
• 摩尔折射率: 115.7461 cm^3
• 极化性: 39.914623 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.46
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5