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

• ChemBase编号: 220462
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c2c(c(nc1OCC=C)C(C)C)COC(C2)(C)C)C#N
• Canonical SMILES: C=CCOc1nc(C(C)C)c2c(c1C#N)CC(OC2)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-6-7-20-16-13(9-18)12-8-17(4,5)21-10-14(12)15(19-16)11(2)3/h6,11H,1,7-8,10H2,2-5H3
• InChIKey: IATVZGNYTIGELH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276372
• PubChem CID: 17572268

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7674136
• LogD (pH = 7.4): 3.7674148
• Log P: 3.7674148
• 摩尔折射率: 83.2887 cm^3
• 极化性: 31.758984 Å^3
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 4
• 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