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

• ChemBase编号: 201049
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)CN(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO4/c1-12-18(13-7-5-6-8-17(13)24-4)19(23)14-9-10-16(22)15(11-21(2)3)20(14)25-12/h5-10,22H,11H2,1-4H3
• InChIKey: CVCZPHJLADEJMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256959
• PubChem CID: 5417213

理论计算性质

• Acid pKa: 5.297738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5448748
• LogD (pH = 7.4): 1.6117278
• Log P: 1.6845797
• 摩尔折射率: 98.5461 cm^3
• 极化性: 37.27684 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 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