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

• ChemBase编号: 194074
• 分子式: C25H20O6
• 平均质量: 416.4227
• 单一同位素质量: 416.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc2c(cc1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H20O6/c1-15-20-10-9-19(12-23(20)31-25(28)21(15)13-24(27)29-2)30-14-22(26)18-8-7-16-5-3-4-6-17(16)11-18/h3-12H,13-14H2,1-2H3
• InChIKey: OJIJEXPQJUAOEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249984
• PubChem CID: 3749111

理论计算性质

• Acid pKa: 16.6109
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8125534
• LogD (pH = 7.4): 3.8125534
• Log P: 3.8125534
• 摩尔折射率: 114.0383 cm^3
• 极化性: 45.33286 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