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

• ChemBase编号: 398219
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-2-24-18(23)22-12-10-21(11-13-22)14-17-19-16(20-25-17)9-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
• InChIKey: MSMLQVQFGUXFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(2-phenylethyl)-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): 2.6433456
• LogD (pH = 7.4): 2.726694
• Log P: 2.7278674
• 摩尔折射率: 95.1846 cm^3
• 极化性: 36.012726 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.8
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5