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

• ChemBase编号: 834133
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1c(noc1CN1CCN(C(=O)OCC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-2-23-16(22)21-8-6-20(7-9-21)11-14-18-15(19-24-14)12-4-3-5-13(17)10-12/h3-5,10H,2,6-9,11H2,1H3
• InChIKey: RYSVWVYAINXJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.705726
• LogD (pH = 7.4): 2.905786
• Log P: 2.9090385
• 摩尔折射率: 101.4532 cm^3
• 极化性: 35.06726 Å^3
• 极化表面积: 71.7 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: 3.32
• LOG S: -3.27
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3