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

• ChemBase编号: 217810
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12c(c(=O)c(co2)c2ccc(cc2)OC)c(cc(c1CN(C)C)O)C
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(C)cc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO4/c1-12-9-17(22)15(10-21(2)3)20-18(12)19(23)16(11-25-20)13-5-7-14(24-4)8-6-13/h5-9,11,22H,10H2,1-4H3
• InChIKey: IDSZAAGALPBCEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273720
• PubChem CID: 16407805

理论计算性质

• Acid pKa: 5.4411774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7975757
• LogD (pH = 7.4): 1.9435838
• Log P: 2.0044997
• 摩尔折射率: 97.7682 cm^3
• 极化性: 37.19895 Å^3
• 极化表面积: 59.0 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