7,7-dimethyl-2-[(2-methylprop-2-en-1-yl)oxy]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 222573
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(c(C#N)cc2c1CC(OC2)(C)C)OCC(=C)C
• Canonical SMILES: N#Cc1cc2COC(Cc2nc1OCC(=C)C)(C)C
• InChI: InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3
• InChIKey: AZNLFGGQPWCWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[(2-methylprop-2-en-1-yl)oxy]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 7,7-dimethyl-2-[(2-methylprop-2-en-1-yl)oxy]-5H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

登记号

• PubChem SID: 164278483
• PubChem CID: 39378250

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.665707
• LogD (pH = 7.4): 2.6657073
• Log P: 2.6657073
• 摩尔折射率: 73.2 cm^3
• 极化性: 28.155272 Å^3
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 3
• 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