7-methyl-4-(pyridin-4-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227456
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1ccncc1
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccncc1
• InChI: InChI=1S/C14H12N2O3/c1-8-6-11-13(14(18)16-8)10(7-12(17)19-11)9-2-4-15-5-3-9/h2-6,10H,7H2,1H3,(H,16,18)
• InChIKey: CXOICDVLOYJLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(pyridin-4-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 7-methyl-4-(pyridin-4-yl)-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283366
• PubChem CID: 71754586

理论计算性质

• Acid pKa: 10.915791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.008724187
• LogD (pH = 7.4): 0.119894564
• Log P: 0.12168975
• 摩尔折射率: 69.9757 cm^3
• 极化性: 26.056929 Å^3
• 极化表面积: 68.29 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: Derivatives & analogs of Natural Compounds