7-methyl-5-oxo-2H,3H,5H-[1,3]oxazolo[3,2-a]pyridine-6-carbonitrile

• ChemBase编号: 199057
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: c1(c(=O)n2c(cc1C)OCC2)C#N
• Canonical SMILES: N#Cc1c(C)cc2n(c1=O)CCO2
• InChI: InChI=1S/C9H8N2O2/c1-6-4-8-11(2-3-13-8)9(12)7(6)5-10/h4H,2-3H2,1H3
• InChIKey: GFTUKBARRAIMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-5-oxo-2H,3H,5H-[1,3]oxazolo[3,2-a]pyridine-6-carbonitrile
• IUPAC传统名: 7-methyl-5-oxo-2H,3H-[1,3]oxazolo[3,2-a]pyridine-6-carbonitrile

登记号

• PubChem SID: 164254967
• PubChem CID: 907957

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37304187
• LogD (pH = 7.4): 0.37304187
• Log P: 0.37304187
• 摩尔折射率: 56.3383 cm^3
• 极化性: 17.155586 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds