4-methyl-2-oxo-2H-chromen-7-yl 2-(3,4-dimethylphenoxy)acetate

• ChemBase编号: 189519
• 分子式: C20H18O5
• 平均质量: 338.35392
• 单一同位素质量: 338.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H18O5/c1-12-4-5-15(8-13(12)2)23-11-20(22)24-16-6-7-17-14(3)9-19(21)25-18(17)10-16/h4-10H,11H2,1-3H3
• InChIKey: DFHAISFUFFHKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl 2-(3,4-dimethylphenoxy)acetate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl 2-(3,4-dimethylphenoxy)acetate

登记号

• PubChem SID: 164245429
• PubChem CID: 723835

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2337613
• LogD (pH = 7.4): 4.2337613
• Log P: 4.2337613
• 摩尔折射率: 93.0075 cm^3
• 极化性: 35.769024 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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