methyl 2-{4-methyl-7-[(4-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 195178
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C
• InChI: InChI=1S/C21H20O5/c1-13-4-6-15(7-5-13)12-25-16-8-9-17-14(2)18(11-20(22)24-3)21(23)26-19(17)10-16/h4-10H,11-12H2,1-3H3
• InChIKey: QLLZFDXHMLZVNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251088
• PubChem CID: 1798847

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.828749
• LogD (pH = 7.4): 3.828749
• Log P: 3.828749
• 摩尔折射率: 97.3402 cm^3
• 极化性: 37.70113 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 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