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

• ChemBase编号: 197324
• 分子式: C25H28O5
• 平均质量: 408.48682
• 单一同位素质量: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(C)(C)C)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H28O5/c1-15-19-11-12-21(29-14-17-7-9-18(10-8-17)25(3,4)5)16(2)23(19)30-24(27)20(15)13-22(26)28-6/h7-12H,13-14H2,1-6H3
• InChIKey: JPQBJEWWDRECCG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253234
• PubChem CID: 1750889

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.373805
• LogD (pH = 7.4): 5.373805
• Log P: 5.373805
• 摩尔折射率: 116.0061 cm^3
• 极化性: 44.986694 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds