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

• ChemBase编号: 453166
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN4O/c1-2-7-21-8-10-22(11-9-21)13-17-19-16(20-23-17)12-14-5-3-4-6-15(14)18/h3-6H,2,7-13H2,1H3
• InChIKey: HRESVRRSUYDHCO-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-propylpiperazine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-propylpiperazine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9043623
• LogD (pH = 7.4): 2.686962
• Log P: 3.4446435
• 摩尔折射率: 94.0176 cm^3
• 极化性: 35.715538 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.39
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4