4-methyl-3-[(3-oxobutan-2-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase编号: 311465
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)C)C)cccc3
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C18H16O4/c1-10-16(21-12(3)11(2)19)9-8-14-13-6-4-5-7-15(13)18(20)22-17(10)14/h4-9,12H,1-3H3
• InChIKey: PBGVVXOPIXJLHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 314744-87-1
• MDL号: MFCD01879444

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6574507
• LogD (pH = 7.4): 3.6574507
• Log P: 3.6574507
• 摩尔折射率: 82.5731 cm^3
• 极化性: 32.987175 Å^3
• 极化表面积: 52.6 Å^2