methyl 2-{4,8-dimethyl-7-[(2-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 196004
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(C)cccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1C
• InChI: InChI=1S/C22H22O5/c1-13-7-5-6-8-16(13)12-26-19-10-9-17-14(2)18(11-20(23)25-4)22(24)27-21(17)15(19)3/h5-10H,11-12H2,1-4H3
• InChIKey: FWQKULXUCWEHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4,8-dimethyl-7-[(2-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4,8-dimethyl-7-[(2-methylphenyl)methoxy]-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164251914
• PubChem CID: 1799853

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3421702
• LogD (pH = 7.4): 4.3421702
• Log P: 4.3421702
• 摩尔折射率: 102.3814 cm^3
• 极化性: 39.466953 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