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

• ChemBase编号: 202149
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(CC)CC)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H25NO5/c1-5-23(6-2)12-16-18(24)9-8-15-21(25)17(13-28-22(15)16)14-7-10-19(26-3)20(11-14)27-4/h7-11,13,24H,5-6,12H2,1-4H3
• InChIKey: LQDBMTBXSWCQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258059
• PubChem CID: 5574051

理论计算性质

• Acid pKa: 5.3137918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8419946
• LogD (pH = 7.4): 2.007625
• Log P: 2.0301716
• 摩尔折射率: 108.6874 cm^3
• 极化性: 41.637634 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 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