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

• ChemBase编号: 793181
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1nc(oc1CCC(=O)N1CCN(C(=O)OCC)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O4/c1-2-28-21(27)25-15-13-24(14-16-25)20(26)12-11-19-23-22-18(29-19)10-6-9-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3
• InChIKey: GDSBQCDQBAOHBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4396774
• LogD (pH = 7.4): 1.4396775
• Log P: 1.4396775
• 摩尔折射率: 108.9913 cm^3
• 极化性: 41.246273 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -4.86
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7