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

• ChemBase编号: 440067
• 分子式: C14H17ClN4O
• 平均质量: 292.76398
• 单一同位素质量: 292.10908886
• SMILES: n1c(noc1CN1CCN(CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN4O/c1-18-6-8-19(9-7-18)10-13-16-14(17-20-13)11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3
• InChIKey: BXVYWAFDMAPYGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60537213
• LogD (pH = 7.4): 2.2622085
• Log P: 2.6388726
• 摩尔折射率: 90.8098 cm^3
• 极化性: 30.957773 Å^3
• 极化表面积: 45.4 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: 2.62
• LOG S: -0.67
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3