5-(piperazin-1-yl)-2-(pyridin-3-yl)-1,3-oxazole-4-carbonitrile

• ChemBase编号: 123071
• 分子式: C13H13N5O
• 平均质量: 255.27522
• 单一同位素质量: 255.11201006
• SMILES: c1(c(nc(o1)c1cnccc1)C#N)N1CCNCC1
• Canonical SMILES: N#Cc1nc(oc1N1CCNCC1)c1cccnc1
• InChI: InChI=1S/C13H13N5O/c14-8-11-13(18-6-4-15-5-7-18)19-12(17-11)10-2-1-3-16-9-10/h1-3,9,15H,4-7H2
• InChIKey: QRDWLUYLFHKIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperazin-1-yl)-2-(pyridin-3-yl)-1,3-oxazole-4-carbonitrile
• IUPAC传统名: 5-(piperazin-1-yl)-2-(pyridin-3-yl)-1,3-oxazole-4-carbonitrile
• 别名: 5-(piperazin-1-yl)-2-(pyridin-3-yl)oxazole-4-carbonitrile

登记号

• PubChem SID: 162217424
• PubChem CID: 28284486

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2647054
• LogD (pH = 7.4): -0.62866074
• Log P: 0.62558806
• 摩尔折射率: 79.499 cm^3
• 极化性: 26.837221 Å^3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true