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

• ChemBase编号: 193960
• 分子式: C26H22O6
• 平均质量: 430.44928
• 单一同位素质量: 430.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc2c(cc1)cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H22O6/c1-15-20-10-11-23(16(2)25(20)32-26(29)21(15)13-24(28)30-3)31-14-22(27)19-9-8-17-6-4-5-7-18(17)12-19/h4-12H,13-14H2,1-3H3
• InChIKey: FZJLVKMIBIIDIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249870
• PubChem CID: 3841457

理论计算性质

• Acid pKa: 16.61471
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.325975
• LogD (pH = 7.4): 4.325975
• Log P: 4.325975
• 摩尔折射率: 119.0795 cm^3
• 极化性: 47.09985 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 7
• 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