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

• ChemBase编号: 493164
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(nc(on1)CN1CCN(Cc2cc(ccc2)C)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N4O4/c1-17-6-5-7-18(14-17)15-27-10-12-28(13-11-27)16-21-25-24(26-32-21)19-8-9-20(29-2)23(31-4)22(19)30-3/h5-9,14H,10-13,15-16H2,1-4H3
• InChIKey: GQLQZXPQNWYVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-methylbenzyl)-4-{[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): 1.5460817
• LogD (pH = 7.4): 3.2505162
• Log P: 3.71208
• 摩尔折射率: 135.0484 cm^3
• 极化性: 48.003525 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.05
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 5