N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylpiperazine-2-carboxamide

• ChemBase编号: 774718
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1CC)C(NC(=O)C1N(c2ccccc2)CCNC1)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)C1CNCCN1c1ccccc1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-15-20-17(24-21-15)12(2)19-16(23)14-11-18-9-10-22(14)13-7-5-4-6-8-13/h4-8,12,14,18H,3,9-11H2,1-2H3,(H,19,23)
• InChIKey: DDCPMYJCZAYLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylpiperazine-2-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylpiperazine-2-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.293295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43128216
• LogD (pH = 7.4): 1.3238112
• Log P: 2.1356845
• 摩尔折射率: 92.0917 cm^3
• 极化性: 34.688404 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.05
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4