4-ethyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 311468
• 分子式: C16H18O4
• 平均质量: 274.31172
• 单一同位素质量: 274.12050906
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)C)C
• InChI: InChI=1S/C16H18O4/c1-5-12-8-15(18)20-14-7-9(2)6-13(16(12)14)19-11(4)10(3)17/h6-8,11H,5H2,1-4H3
• InChIKey: WBHWJTKSRIWMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-ethyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]chromen-2-one
• 别名: 4-ethyl-7-methyl-5-(1-methyl-2-oxopropoxy)-2H-chromen-2-one

登记号

• CAS号: 307546-52-7
• MDL号: MFCD02058389

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2594461
• LogD (pH = 7.4): 3.2594461
• Log P: 3.2594461
• 摩尔折射率: 76.0656 cm^3
• 极化性: 29.265375 Å^3
• 极化表面积: 52.6 Å^2