2-amino-4-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

• ChemBase编号: 208364
• 分子式: C18H16N2O6
• 平均质量: 356.32944
• 单一同位素质量: 356.10083624
• SMILES: c12c(C(C(=C(O1)N)C#N)c1cc(c(cc1)OC)OC)oc(cc2=O)CO
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccc(c(c1)OC)OC)oc(cc2=O)CO
• InChI: InChI=1S/C18H16N2O6/c1-23-13-4-3-9(5-14(13)24-2)15-11(7-19)18(20)26-16-12(22)6-10(8-21)25-17(15)16/h3-6,15,21H,8,20H2,1-2H3
• InChIKey: UUYQXIGCWUSXSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264274
• PubChem CID: 4516493

理论计算性质

• Acid pKa: 14.347318
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.35936427
• LogD (pH = 7.4): 0.35939056
• Log P: 0.35939094
• 摩尔折射率: 104.129 cm^3
• 极化性: 34.742496 Å^3
• 极化表面积: 124.03 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