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

• ChemBase编号: 227913
• 分子式: C16H15NO5
• 平均质量: 301.294
• 单一同位素质量: 301.09502259
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C16H15NO5/c1-8-5-13-15(16(20)17-8)10(7-14(19)22-13)9-3-4-12(21-2)11(18)6-9/h3-6,10,18H,7H2,1-2H3,(H,17,20)
• InChIKey: SBJXYTJZMCFYFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283823
• PubChem CID: 71755032

理论计算性质

• Acid pKa: 9.836969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87810594
• LogD (pH = 7.4): 0.87656516
• Log P: 0.8781256
• 摩尔折射率: 80.5767 cm^3
• 极化性: 30.106022 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 2
• 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