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

• ChemBase编号: 199180
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1coc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO5/c1-21(2)10-14-16(22)7-6-13-19(23)15(11-26-20(13)14)12-5-8-17(24-3)18(9-12)25-4/h5-9,11,22H,10H2,1-4H3
• InChIKey: DSTIKNIEOHPCKA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255090
• PubChem CID: 5572424

理论计算性质

• Acid pKa: 5.3111033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1806386
• LogD (pH = 7.4): 1.2536372
• Log P: 1.3258078
• 摩尔折射率: 99.1902 cm^3
• 极化性: 37.95787 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