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

• ChemBase编号: 544674
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1COc1ccccc1)CN1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-17-8-10-19(11-9-17)26-13-12-25(18(2)14-26)15-22-23-21(24-28-22)16-27-20-6-4-3-5-7-20/h3-11,18H,12-16H2,1-2H3
• InChIKey: OMYVPACMLGHSSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8696954
• LogD (pH = 7.4): 4.6010265
• Log P: 4.62605
• 摩尔折射率: 111.1389 cm^3
• 极化性: 41.889248 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: 3.37
• LOG S: -3.94
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6