6-chloro-3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 311897
• 分子式: C15H15ClO4
• 平均质量: 294.7302
• 单一同位素质量: 294.06588664
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OC(C(=O)C)C)C
• Canonical SMILES: CC(=O)C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C
• InChI: InChI=1S/C15H15ClO4/c1-7-8(2)15(18)20-13-6-14(12(16)5-11(7)13)19-10(4)9(3)17/h5-6,10H,1-4H3
• InChIKey: INZGFZXDDUKYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 6-chloro-3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]chromen-2-one
• 别名: 6-chloro-3,4-dimethyl-7-(1-methyl-2-oxopropoxy)-2H-chromen-2-one

登记号

• CAS号: 884497-68-1
• MDL号: MFCD05863719

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3010511
• LogD (pH = 7.4): 3.3010511
• Log P: 3.3010511
• 摩尔折射率: 75.5853 cm^3
• 极化性: 29.42022 Å^3
• 极化表面积: 52.6 Å^2