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

• ChemBase编号: 576739
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(noc1c1cnc(N2CCN(CC2)CC)cc1)c1c(C)cccc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-3-24-10-12-25(13-11-24)18-9-8-16(14-21-18)20-22-19(23-26-20)17-7-5-4-6-15(17)2/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: MIWSWPQMBVDCRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.33678
• LogD (pH = 7.4): 4.0342255
• Log P: 4.472264
• 摩尔折射率: 125.6119 cm^3
• 极化性: 39.858215 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.89
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3