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

• ChemBase编号: 695046
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-12(22)21-8-6-20(7-9-21)11-16-18-15(19-23-16)10-13-4-2-3-5-14(13)17/h2-5H,6-11H2,1H3
• InChIKey: AXGBHMKSGNWNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-{[3-(2-chlorobenzyl)-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): 1.7956831
• LogD (pH = 7.4): 1.9130064
• Log P: 1.9147273
• 摩尔折射率: 89.0162 cm^3
• 极化性: 33.602757 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -0.73
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4