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

• ChemBase编号: 342540
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(nc(on1)CN1C(CN(CC1)c1ccccc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C23H28N4O4/c1-16-14-27(17-8-6-5-7-9-17)13-12-26(16)15-20-24-23(25-31-20)18-10-11-19(28-2)22(30-4)21(18)29-3/h5-11,16H,12-15H2,1-4H3
• InChIKey: AATLLWRRRFLICL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6656396
• LogD (pH = 7.4): 3.813748
• Log P: 3.8931909
• 摩尔折射率: 130.3119 cm^3
• 极化性: 45.85892 Å^3
• 极化表面积: 73.09 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.27
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 4