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

• ChemBase编号: 199703
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN(C)C)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO4/c1-12-18(13-5-7-14(24-4)8-6-13)19(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3
• InChIKey: XMPBIJOGTMRQAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255613
• PubChem CID: 5417162

理论计算性质

• Acid pKa: 5.302937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5433042
• LogD (pH = 7.4): 1.6122581
• Log P: 1.6849864
• 摩尔折射率: 98.5461 cm^3
• 极化性: 37.274487 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