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

• ChemBase编号: 198174
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12c(c(c(c(c2)CN(C)C)O)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(CN(C)C)c(c2C)O
• InChI: InChI=1S/C20H21NO4/c1-12-19(23)14(11-21(2)3)9-17-16(10-18(22)25-20(12)17)13-5-7-15(24-4)8-6-13/h5-10,23H,11H2,1-4H3
• InChIKey: CJLPBRABBONKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
• IUPAC传统名: 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one

登记号

• PubChem SID: 164254084
• PubChem CID: 5417112

理论计算性质

• Acid pKa: 6.994164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49363714
• LogD (pH = 7.4): 1.7797815
• Log P: 1.8669006
• 摩尔折射率: 107.1293 cm^3
• 极化性: 37.214447 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