8-[(dimethylamino)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 206954
• 分子式: C21H17NO5
• 平均质量: 363.36338
• 单一同位素质量: 363.11067265
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(cc2)O)CN(C)C)oc(=O)c1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C21H17NO5/c1-22(2)11-16-17(23)8-7-13-14(10-19(24)27-20(13)16)15-9-12-5-3-4-6-18(12)26-21(15)25/h3-10,23H,11H2,1-2H3
• InChIKey: POCHGLIMRJCEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164262864
• PubChem CID: 5576743

理论计算性质

• Acid pKa: 6.4366884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31665874
• LogD (pH = 7.4): 1.2202367
• Log P: 1.2081844
• 摩尔折射率: 101.2557 cm^3
• 极化性: 38.314137 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 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