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

• ChemBase编号: 343024
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: n1c(noc1CN1CCN(c2c(ccc(c2)C)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C21H23ClN4O/c1-15-3-4-16(2)19(13-15)26-11-9-25(10-12-26)14-20-23-21(24-27-20)17-5-7-18(22)8-6-17/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: MJHKXEHBWDOCCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5718265
• LogD (pH = 7.4): 5.5804257
• Log P: 5.634751
• 摩尔折射率: 121.3907 cm^3
• 极化性: 41.847584 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.7
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4