1-(3-chlorophenyl)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-2-one

• ChemBase编号: 648288
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: N1(C(=O)CN(Cc2nc(on2)CC(C)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCN(C(=O)C1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-12(2)8-16-19-15(20-24-16)10-21-6-7-22(17(23)11-21)14-5-3-4-13(18)9-14/h3-5,9,12H,6-8,10-11H2,1-2H3
• InChIKey: WORKGSWCHOKUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526148
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0237746
• LogD (pH = 7.4): 3.0267835
• Log P: 3.0268219
• 摩尔折射率: 93.2583 cm^3
• 极化性: 35.425404 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 3.34
• LOG S: -4.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5