methyl 3,6-dimethyl-2-(pyridin-3-yl)-2H-pyran-5-carboxylate

• ChemBase编号: 201228
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: C1(=C(OC(C(=C1)C)c1cnccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)OC(C(=C1)C)c1cccnc1
• InChI: InChI=1S/C14H15NO3/c1-9-7-12(14(16)17-3)10(2)18-13(9)11-5-4-6-15-8-11/h4-8,13H,1-3H3
• InChIKey: GWYGBBBOUWJXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3,6-dimethyl-2-(pyridin-3-yl)-2H-pyran-5-carboxylate
• IUPAC传统名: methyl 2,5-dimethyl-6-(pyridin-3-yl)-6H-pyran-3-carboxylate

登记号

• PubChem SID: 164257138
• PubChem CID: 42648587

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4242772
• LogD (pH = 7.4): 1.4767082
• Log P: 1.4774301
• 摩尔折射率: 69.2055 cm^3
• 极化性: 26.244274 Å^3
• 极化表面积: 48.42 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

• 简要说明: Ring/Chain Tautomers
• 分类: Rare Derivatives of Natural Compounds