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

• ChemBase编号: 362669
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(nc(on1)CN1CCN(C(=O)OCC)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-2-29-23(28)27-15-13-26(14-16-27)17-20-24-22(25-30-20)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3
• InChIKey: PSOWFKQRJPBBTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.921647
• LogD (pH = 7.4): 4.0003357
• Log P: 4.001437
• 摩尔折射率: 115.2531 cm^3
• 极化性: 43.808002 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.58
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5