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

• ChemBase编号: 429588
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1c(noc1CN1CCN(CC(=O)N(C)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H22ClN5O2/c1-21(2)16(24)12-23-9-7-22(8-10-23)11-15-19-17(20-25-15)13-3-5-14(18)6-4-13/h3-6H,7-12H2,1-2H3
• InChIKey: SVJSMQBTOILXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8170248
• LogD (pH = 7.4): 1.7926646
• Log P: 1.842313
• 摩尔折射率: 108.51 cm^3
• 极化性: 37.71088 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -0.23
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5