ethyl 4-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 393466
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1c(onc1CNC1CCN(C(=O)OCC)CC1)c1occc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H20N4O4/c1-2-21-15(20)19-7-5-11(6-8-19)16-10-13-17-14(23-18-13)12-4-3-9-22-12/h3-4,9,11,16H,2,5-8,10H2,1H3
• InChIKey: TYNKBKUYVTYXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74362564
• LogD (pH = 7.4): 0.87036246
• Log P: 1.199312
• 摩尔折射率: 93.0198 cm^3
• 极化性: 31.94626 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.54
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6