3,3,8-trimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase编号: 220264
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c2c(c(nc1OCC(=C)C)C)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(OCC(=C)C)nc(c2c1CC(C)(C)OC2)C
• InChI: InChI=1S/C16H20N2O2/c1-10(2)8-19-15-13(7-17)12-6-16(4,5)20-9-14(12)11(3)18-15/h1,6,8-9H2,2-5H3
• InChIKey: CGNNUPJWGODUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,8-trimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC传统名: 3,3,8-trimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

登记号

• PubChem SID: 164276174
• PubChem CID: 17572087

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.767251
• LogD (pH = 7.4): 2.767254
• Log P: 2.767254
• 摩尔折射率: 78.3693 cm^3
• 极化性: 29.91901 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