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

• ChemBase编号: 227581
• 分子式: C16H13NO5
• 平均质量: 299.27812
• 单一同位素质量: 299.07937252
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13NO5/c1-8-6-12-14(15(19)17-8)11(7-13(18)22-12)9-2-4-10(5-3-9)16(20)21/h2-6,11H,7H2,1H3,(H,17,19)(H,20,21)
• InChIKey: DLLOCHDBDUYWHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283491
• PubChem CID: 71754709

理论计算性质

• Acid pKa: 4.0665627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44874647
• LogD (pH = 7.4): -2.1228282
• Log P: 0.9969451
• 摩尔折射率: 79.3888 cm^3
• 极化性: 29.322895 Å^3
• 极化表面积: 92.7 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