4-methyl-3-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 311473
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)C)CCCC3
• Canonical SMILES: CC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C17H18O4/c1-10(18)9-20-15-8-7-13-12-5-3-4-6-14(12)17(19)21-16(13)11(15)2/h7-8H,3-6,9H2,1-2H3
• InChIKey: FPBPSCOEWNGWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 4-methyl-3-(2-oxopropoxy)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• 别名: 4-methyl-3-(2-oxopropoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

登记号

• CAS号: 307550-03-4
• MDL号: MFCD01960063

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.067075
• LogD (pH = 7.4): 3.067075
• Log P: 3.067075
• 摩尔折射率: 78.7276 cm^3
• 极化性: 30.37988 Å^3
• 极化表面积: 52.6 Å^2