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

• ChemBase编号: 216607
• 分子式: C18H17NO7
• 平均质量: 359.33008
• 单一同位素质量: 359.10050189
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1cc(OC)ccc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccc(c1)OC)oc(cc2=O)CO
• InChI: InChI=1S/C18H17NO7/c1-23-10-5-3-4-9(6-10)13-14(18(22)24-2)17(19)26-15-12(21)7-11(8-20)25-16(13)15/h3-7,13,20H,8,19H2,1-2H3
• InChIKey: URQASQCDTYSTEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272517
• PubChem CID: 16406881

理论计算性质

• Acid pKa: 14.347339
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.67134523
• LogD (pH = 7.4): 0.67166984
• Log P: 0.6716741
• 摩尔折射率: 103.4556 cm^3
• 极化性: 34.995426 Å^3
• 极化表面积: 117.31 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