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

• ChemBase编号: 347015
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(noc1CN1CCN(C(=O)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c1-11(21)20-8-6-19(7-9-20)10-14-17-15(18-22-14)12-2-4-13(16)5-3-12/h2-5H,6-10H2,1H3
• InChIKey: CCLFQIYBJLZHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6589547
• LogD (pH = 7.4): 1.9467132
• Log P: 1.9519496
• 摩尔折射率: 95.081 cm^3
• 极化性: 32.511658 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -0.81
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3