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

• ChemBase编号: 219377
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c1(=O)oc2c(c(ccc2cc1c1ccc(cc1)OC)O)CN(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(c(c2oc1=O)CN(C)C)O
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-16-17(21)9-6-13-10-15(19(22)24-18(13)16)12-4-7-14(23-3)8-5-12/h4-10,21H,11H2,1-3H3
• InChIKey: KZCBOUHIFTXFEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275287
• PubChem CID: 5522462

理论计算性质

• Acid pKa: 6.593298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58583564
• LogD (pH = 7.4): 1.608284
• Log P: 1.6126806
• 摩尔折射率: 92.9875 cm^3
• 极化性: 35.521748 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