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

• ChemBase编号: 340029
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-5-4-6-20(17(16)2)26-13-11-25(12-14-26)15-21-23-22(24-28-21)18-7-9-19(27-3)10-8-18/h4-10H,11-15H2,1-3H3
• InChIKey: VFRAFDFQLDPQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-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): 3.8101783
• LogD (pH = 7.4): 4.819976
• Log P: 4.8744783
• 摩尔折射率: 123.0491 cm^3
• 极化性: 42.499516 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.88
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4