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

• ChemBase编号: 197757
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c12c(c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O)CN(CC)CC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)cc2c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H23NO4/c1-4-22(5-2)13-18-19(23)11-10-16-17(12-20(24)26-21(16)18)14-6-8-15(25-3)9-7-14/h6-12,23H,4-5,13H2,1-3H3
• InChIKey: NBLRDSJLXRXMCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253667
• PubChem CID: 5553668

理论计算性质

• Acid pKa: 6.545175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0230508
• LogD (pH = 7.4): 2.0135505
• Log P: 2.0415564
• 摩尔折射率: 111.5853 cm^3
• 极化性: 39.131935 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 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