methyl 4-{7-methyl-2,5-dioxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-4-yl}benzoate

• ChemBase编号: 227659
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C17H15NO5/c1-9-7-13-15(16(20)18-9)12(8-14(19)23-13)10-3-5-11(6-4-10)17(21)22-2/h3-7,12H,8H2,1-2H3,(H,18,20)
• InChIKey: WQJHTWMREUGZRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7-methyl-2,5-dioxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-4-yl}benzoate
• IUPAC传统名: methyl 4-{7-methyl-2,5-dioxo-3H,4H,6H-pyrano[3,2-c]pyridin-4-yl}benzoate

登记号

• PubChem SID: 164283569
• PubChem CID: 71754784

理论计算性质

• Acid pKa: 10.916376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3428377
• LogD (pH = 7.4): 1.3427219
• Log P: 1.3428391
• 摩尔折射率: 84.1579 cm^3
• 极化性: 31.397505 Å^3
• 极化表面积: 81.7 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

• 分类: Derivatives & analogs of Natural Compounds