methyl 4-[5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 473378
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1c(noc1CN1CCN(CC1)C/C=C/c1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-30-24(29)21-11-9-20(10-12-21)23-25-22(31-26-23)18-28-16-14-27(15-17-28)13-5-8-19-6-3-2-4-7-19/h2-12H,13-18H2,1H3/b8-5+
• InChIKey: CYDKEDVWBGKKBD-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8747182
• LogD (pH = 7.4): 4.3569613
• Log P: 4.5634346
• 摩尔折射率: 132.9615 cm^3
• 极化性: 46.620613 Å^3
• 极化表面积: 71.7 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: 7
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.12
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7