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

• ChemBase编号: 211909
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(c(=O)oc2c(c(ccc2c1)O)CN(C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc2ccc(c(c2oc1=O)CN(C)C)O
• InChI: InChI=1S/C20H21NO5/c1-21(2)11-16-17(22)8-5-12-9-15(20(23)26-19(12)16)14-7-6-13(24-3)10-18(14)25-4/h5-10,22H,11H2,1-4H3
• InChIKey: UABLMLRSKZQZEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267819
• PubChem CID: 6217357

理论计算性质

• Acid pKa: 6.588197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43170717
• LogD (pH = 7.4): 1.4503499
• Log P: 1.4542047
• 摩尔折射率: 99.4507 cm^3
• 极化性: 38.045555 Å^3
• 极化表面积: 68.23 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