8-(furan-2-yl)-6-hydroxy-3,3-dimethyl-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase编号: 184861
• 分子式: C15H14N2O3
• 平均质量: 270.28326
• 单一同位素质量: 270.10044232
• SMILES: c1(c2c(c(nc1O)c1occc1)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(O)nc(c2c1CC(C)(C)OC2)c1ccco1
• InChI: InChI=1S/C15H14N2O3/c1-15(2)6-9-10(7-16)14(18)17-13(11(9)8-20-15)12-4-3-5-19-12/h3-5H,6,8H2,1-2H3,(H,17,18)
• InChIKey: HDJJODXNYLJCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-2-yl)-6-hydroxy-3,3-dimethyl-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC传统名: 8-(furan-2-yl)-6-hydroxy-3,3-dimethyl-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

登记号

• PubChem SID: 164240771
• PubChem CID: 687353

理论计算性质

• Acid pKa: 9.708492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6086745
• LogD (pH = 7.4): 2.6066031
• Log P: 2.608701
• 摩尔折射率: 73.0059 cm^3
• 极化性: 28.785557 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds