3-(2,5-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 211939
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(c(=O)oc2c(c(ccc2c1C)O)CN(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)ccc(c2CN(C)C)O)OC
• InChI: InChI=1S/C21H23NO5/c1-12-14-7-8-17(23)16(11-22(2)3)20(14)27-21(24)19(12)15-10-13(25-4)6-9-18(15)26-5/h6-10,23H,11H2,1-5H3
• InChIKey: ZMBLLHUNANYGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164267849
• PubChem CID: 6217382

理论计算性质

• Acid pKa: 6.553176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75728613
• LogD (pH = 7.4): 1.7495723
• Log P: 1.7491975
• 摩尔折射率: 103.7327 cm^3
• 极化性: 39.884117 Å^3
• 极化表面积: 68.23 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