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

• ChemBase编号: 741903
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: n1c(noc1CN1CCN(CC1)CCOc1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H23ClN4O2/c22-18-6-4-5-17(15-18)21-23-20(28-24-21)16-26-11-9-25(10-12-26)13-14-27-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
• InChIKey: GHXSLWMWWLIHIS-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-phenoxyethyl)piperazine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperazine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4259734
• LogD (pH = 7.4): 3.9786894
• Log P: 4.237516
• 摩尔折射率: 121.362 cm^3
• 极化性: 43.06462 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -2.52
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7