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

• ChemBase编号: 390882
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: n1c(noc1CN1CCN(c2c(OCC)cccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-2-27-19-9-4-3-8-18(19)26-12-10-25(11-13-26)15-20-23-21(24-28-20)16-6-5-7-17(22)14-16/h3-9,14H,2,10-13,15H2,1H3
• InChIKey: WNZYPCZBUFIWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9764793
• LogD (pH = 7.4): 4.759769
• Log P: 4.788837
• 摩尔折射率: 122.5201 cm^3
• 极化性: 42.6799 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.56
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4