8-[(dimethylamino)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase编号: 197469
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(C)C)O)C)C
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c(c2C)C)C
• InChI: InChI=1S/C14H17NO3/c1-8-9(2)14(17)18-13-10(8)5-6-12(16)11(13)7-15(3)4/h5-6,16H,7H2,1-4H3
• InChIKey: OXVAXZGMGHCGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-7-hydroxy-3,4-dimethylchromen-2-one

登记号

• PubChem SID: 164253379
• PubChem CID: 5739919

理论计算性质

• Acid pKa: 6.5972857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23124495
• LogD (pH = 7.4): 0.7941163
• Log P: 0.79852843
• 摩尔折射率: 70.7113 cm^3
• 极化性: 27.029175 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 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