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

• ChemBase编号: 333108
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1onc(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H30N4O4/c1-4-31-20-8-6-5-7-19(20)28-13-11-27(12-14-28)17-24-25-23(26-32-24)16-18-9-10-21(29-2)22(15-18)30-3/h5-10,15H,4,11-14,16-17H2,1-3H3
• InChIKey: LPNCOMVBEDJCFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.306409
• LogD (pH = 7.4): 3.784016
• Log P: 3.7952583
• 摩尔折射率: 124.5769 cm^3
• 极化性: 46.933735 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.64
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 5