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

• ChemBase编号: 220214
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(c2c(c(nc1OCC=C)C)COC(C2)(C)C)C#N
• Canonical SMILES: C=CCOc1nc(C)c2c(c1C#N)CC(OC2)(C)C
• InChI: InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3
• InChIKey: XMPHJOJDPBMUFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276124
• PubChem CID: 17572041

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5238898
• LogD (pH = 7.4): 2.5238926
• Log P: 2.5238929
• 摩尔折射率: 74.0873 cm^3
• 极化性: 28.078526 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