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

• ChemBase编号: 704428
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN4O/c1-2-20-7-9-21(10-8-20)12-16-18-15(19-22-16)11-13-5-3-4-6-14(13)17/h3-6H,2,7-12H2,1H3
• InChIKey: UUDSSVUZDUOGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylpiperazine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylpiperazine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69294554
• LogD (pH = 7.4): 2.4242592
• Log P: 2.9514346
• 摩尔折射率: 89.4936 cm^3
• 极化性: 33.877377 Å^3
• 极化表面积: 45.4 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: 2.88
• LOG S: -0.94
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4