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

• ChemBase编号: 534714
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-17-7-6-10-20(18(17)2)26-13-11-25(12-14-26)15-22-23-21(24-28-22)16-27-19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3
• InChIKey: ZGKISANBPBJUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[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): 4.1494727
• LogD (pH = 7.4): 4.700941
• Log P: 4.7153625
• 摩尔折射率: 111.7613 cm^3
• 极化性: 41.812614 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: 3.3
• LOG S: -3.89
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6