4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase编号: 196636
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C17H18O4/c1-10-9-16(19)21-17-11(2)14(8-7-12(10)17)20-15-6-4-3-5-13(15)18/h7-9,15H,3-6H2,1-2H3
• InChIKey: WRTZCCCOMNOONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]chromen-2-one

登记号

• PubChem SID: 164252546
• PubChem CID: 4297278

理论计算性质

• Acid pKa: 19.125284
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5742097
• LogD (pH = 7.4): 3.5742097
• Log P: 3.5742097
• 摩尔折射率: 78.8133 cm^3
• 极化性: 30.380192 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds