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

• ChemBase编号: 729244
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1CN1CCN(C(=O)OCC)CC1)c1ncccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H19N5O3/c1-2-22-15(21)20-9-7-19(8-10-20)11-13-17-14(18-23-13)12-5-3-4-6-16-12/h3-6H,2,7-11H2,1H3
• InChIKey: XWHHAQSNFQUTMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3113478
• LogD (pH = 7.4): 1.4952664
• Log P: 1.4981964
• 摩尔折射率: 94.1195 cm^3
• 极化性: 32.3021 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.92
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3