8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 212055
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c1(c(=O)oc2c(c(ccc2c1C)O)CN(CC)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)c(c2C)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C23H27NO5/c1-6-24(7-2)13-18-19(25)10-9-16-14(3)21(23(26)29-22(16)18)17-12-15(27-4)8-11-20(17)28-5/h8-12,25H,6-7,13H2,1-5H3
• InChIKey: QQBAQBMSRRCQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164267965
• PubChem CID: 6217426

理论计算性质

• Acid pKa: 6.5575414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3883699
• LogD (pH = 7.4): 2.3878953
• Log P: 2.4174044
• 摩尔折射率: 113.2299 cm^3
• 极化性: 43.56541 Å^3
• 极化表面积: 68.23 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