8-[(dimethylamino)methyl]-4-ethyl-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 196474
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c12c(c(ccc1c(cc(=O)o2)CC)O)CN(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CN(C)C)O
• InChI: InChI=1S/C14H17NO3/c1-4-9-7-13(17)18-14-10(9)5-6-12(16)11(14)8-15(2)3/h5-7,16H,4,8H2,1-3H3
• InChIKey: MJEVBCZXAOTUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-4-ethyl-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-4-ethyl-7-hydroxychromen-2-one

登记号

• PubChem SID: 164252384
• PubChem CID: 5417104

理论计算性质

• Acid pKa: 6.6077785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18954653
• LogD (pH = 7.4): 0.84362626
• Log P: 0.849198
• 摩尔折射率: 70.9552 cm^3
• 极化性: 27.029293 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 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