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

• ChemBase编号: 626510
• 分子式: C19H26N4O6
• 平均质量: 406.43294
• 单一同位素质量: 406.18523457
• SMILES: c1(nc(on1)CN1CCN(C(=O)OCC)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H26N4O6/c1-5-28-19(24)23-10-8-22(9-11-23)12-15-20-18(21-29-15)13-6-7-14(25-2)17(27-4)16(13)26-3/h6-7H,5,8-12H2,1-4H3
• InChIKey: RCNYKWJGWATQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5723822
• LogD (pH = 7.4): 1.7537186
• Log P: 1.7565979
• 摩尔折射率: 116.038 cm^3
• 极化性: 40.790485 Å^3
• 极化表面积: 99.39 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: 9
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.35
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 3