2-methyl-5H-chromeno[3,4-c]pyridine-1-carbonitrile

• ChemBase编号: 309122
• 分子式: C14H10N2O
• 平均质量: 222.242
• 单一同位素质量: 222.07931295
• SMILES: c12c(C#N)c(ncc2COc2c1cccc2)C
• Canonical SMILES: N#Cc1c(C)ncc2c1c1ccccc1OC2
• InChI: InChI=1S/C14H10N2O/c1-9-12(6-15)14-10(7-16-9)8-17-13-5-3-2-4-11(13)14/h2-5,7H,8H2,1H3
• InChIKey: DBSGFGKGZLPGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5H-chromeno[3,4-c]pyridine-1-carbonitrile
• IUPAC传统名: 2-methyl-5H-chromeno[3,4-c]pyridine-1-carbonitrile
• 别名: 2-methyl-5H-chromeno[3,4-c]pyridine-1-carbonitrile

登记号

• CAS号: 242474-54-0
• MDL号: MFCD01651677

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9836806
• LogD (pH = 7.4): 1.9838194
• Log P: 1.9838212
• 摩尔折射率: 64.3682 cm^3
• 极化性: 25.79332 Å^3
• 极化表面积: 45.91 Å^2