4-methyl-3-(2-oxopropoxy)-6H-benzo[c]chromen-6-one

• ChemBase编号: 311472
• 分子式: C17H14O4
• 平均质量: 282.29066
• 单一同位素质量: 282.08920893
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)C)cccc3
• Canonical SMILES: CC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C17H14O4/c1-10(18)9-20-15-8-7-13-12-5-3-4-6-14(12)17(19)21-16(13)11(15)2/h3-8H,9H2,1-2H3
• InChIKey: VNVLPLZRLNYOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxopropoxy)-6H-benzo[c]chromen-6-one
• IUPAC传统名: 4-methyl-3-(2-oxopropoxy)benzo[c]chromen-6-one
• 别名: 4-methyl-3-(2-oxopropoxy)-6H-benzo[c]chromen-6-one

登记号

• CAS号: 307551-49-1
• MDL号: MFCD02081431

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0886865
• LogD (pH = 7.4): 3.0886865
• Log P: 3.0886865
• 摩尔折射率: 78.0792 cm^3
• 极化性: 31.143858 Å^3
• 极化表面积: 52.6 Å^2