8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 212368
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c(=O)oc2c(c(ccc2c1)O)CN(CC)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)c(c2)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C22H25NO5/c1-5-23(6-2)13-18-19(24)9-7-14-11-17(22(25)28-21(14)18)16-12-15(26-3)8-10-20(16)27-4/h7-12,24H,5-6,13H2,1-4H3
• InChIKey: COEPRKNZIXSUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxychromen-2-one

登记号

• PubChem SID: 164268278
• PubChem CID: 6235775

理论计算性质

• Acid pKa: 6.59225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0594699
• LogD (pH = 7.4): 2.0840526
• Log P: 2.1171417
• 摩尔折射率: 108.9479 cm^3
• 极化性: 41.725567 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