ethyl 2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 188598
• 分子式: C19H24O5
• 平均质量: 332.39086
• 单一同位素质量: 332.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCC)CCC(C)C
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CCC(C)C
• InChI: InChI=1S/C19H24O5/c1-5-22-18(20)11-23-14-7-9-15-13(4)16(8-6-12(2)3)19(21)24-17(15)10-14/h7,9-10,12H,5-6,8,11H2,1-4H3
• InChIKey: YFYRISCJLLUEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164244508
• PubChem CID: 757712

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9220438
• LogD (pH = 7.4): 3.9220438
• Log P: 3.9220438
• 摩尔折射率: 90.6048 cm^3
• 极化性: 35.561172 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 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