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

• ChemBase编号: 216644
• 分子式: C17H15NO7
• 平均质量: 345.3035
• 单一同位素质量: 345.08485183
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1c(O)cccc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1O)oc(cc2=O)CO
• InChI: InChI=1S/C17H15NO7/c1-23-17(22)13-12(9-4-2-3-5-10(9)20)15-14(25-16(13)18)11(21)6-8(7-19)24-15/h2-6,12,19-20H,7,18H2,1H3
• InChIKey: VPDHDDWRBMSEIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272554
• PubChem CID: 16406903

理论计算性质

• Acid pKa: 9.230025
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.52537155
• LogD (pH = 7.4): 0.5194385
• Log P: 0.52578
• 摩尔折射率: 98.9733 cm^3
• 极化性: 33.10086 Å^3
• 极化表面积: 128.31 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