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

• ChemBase编号: 207998
• 分子式: C17H16N2O6
• 平均质量: 344.31874
• 单一同位素质量: 344.10083624
• SMILES: c12c(C(C(=C(O1)N)C(=O)OCC)c1ccncc1)oc(cc2=O)CO
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccncc1)oc(cc2=O)CO
• InChI: InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-3-5-19-6-4-9)15-14(25-16(13)18)11(21)7-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3
• InChIKey: CGDIUDWDJCPVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263908
• PubChem CID: 3156536

理论计算性质

• Acid pKa: 14.347339
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.14230862
• LogD (pH = 7.4): -0.033157755
• Log P: -0.03151915
• 摩尔折射率: 99.5841 cm^3
• 极化性: 33.420624 Å^3
• 极化表面积: 120.97 Å^2
• 可自由旋转的化学键: 5
• 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