3-ethyl-4-methyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase编号: 198192
• 分子式: C18H20O4
• 平均质量: 300.349
• 单一同位素质量: 300.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OC1C(=O)CCCC1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OC1CCCCC1=O
• InChI: InChI=1S/C18H20O4/c1-3-13-11(2)14-9-8-12(10-17(14)22-18(13)20)21-16-7-5-4-6-15(16)19/h8-10,16H,3-7H2,1-2H3
• InChIKey: IZNVGPOGWHWRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-ethyl-4-methyl-7-[(2-oxocyclohexyl)oxy]chromen-2-one

登记号

• PubChem SID: 164254102
• PubChem CID: 3453546

理论计算性质

• Acid pKa: 19.125607
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9009075
• LogD (pH = 7.4): 3.9009075
• Log P: 3.9009075
• 摩尔折射率: 82.7302 cm^3
• 极化性: 32.29258 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 3
• 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