methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase编号: 209824
• 分子式: C16H14N2O6
• 平均质量: 330.29216
• 单一同位素质量: 330.08518618
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1ccncc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccncc1)oc(cc2=O)CO
• InChI: InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-2-4-18-5-3-8)14-13(24-15(12)17)10(20)6-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3
• InChIKey: WHKVAAZMQSDZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
• IUPAC传统名: methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H-pyrano[3,2-b]pyran-3-carboxylate

登记号

• PubChem SID: 164265734
• PubChem CID: 4835899

理论计算性质

• Acid pKa: 14.347339
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.49911734
• LogD (pH = 7.4): -0.3899657
• Log P: -0.3883271
• 摩尔折射率: 94.8355 cm^3
• 极化性: 31.594183 Å^3
• 极化表面积: 120.97 Å^2
• 可自由旋转的化学键: 4
• 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