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

• ChemBase编号: 227755
• 分子式: C15H13NO4
• 平均质量: 271.26802
• 单一同位素质量: 271.0844579
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1ccc(cc1)O
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc(cc1)O
• InChI: InChI=1S/C15H13NO4/c1-8-6-12-14(15(19)16-8)11(7-13(18)20-12)9-2-4-10(17)5-3-9/h2-6,11,17H,7H2,1H3,(H,16,19)
• InChIKey: CQRBLWFNHKAZFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283665
• PubChem CID: 71754875

理论计算性质

• Acid pKa: 9.480529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0357519
• LogD (pH = 7.4): 1.0322386
• Log P: 1.0357969
• 摩尔折射率: 74.1135 cm^3
• 极化性: 27.563248 Å^3
• 极化表面积: 75.63 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