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

• ChemBase编号: 200886
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(CC)CC)oc1)c1ccc(cc1)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H23NO4/c1-4-22(5-2)12-17-19(23)11-10-16-20(24)18(13-26-21(16)17)14-6-8-15(25-3)9-7-14/h6-11,13,23H,4-5,12H2,1-3H3
• InChIKey: KNRXSTDMMKZVFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256796
• PubChem CID: 5582016

理论计算性质

• Acid pKa: 5.314176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.999509
• LogD (pH = 7.4): 2.1652906
• Log P: 2.1878302
• 摩尔折射率: 102.2242 cm^3
• 极化性: 39.117035 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