methyl 5-methyl-4-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase编号: 187300
• 分子式: C23H18O6
• 平均质量: 390.38542
• 单一同位素质量: 390.1103383
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1cc(oc1C)C(=O)OC)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H18O6/c1-14-16(10-21(28-14)23(25)26-2)13-27-17-8-9-18-19(15-6-4-3-5-7-15)12-22(24)29-20(18)11-17/h3-12H,13H2,1-2H3
• InChIKey: KGWKQMKQJHCIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-methyl-4-{[(2-oxo-4-phenylchromen-7-yl)oxy]methyl}furan-2-carboxylate

登记号

• PubChem SID: 164243210
• PubChem CID: 1321582

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.046645
• LogD (pH = 7.4): 4.046645
• Log P: 4.046645
• 摩尔折射率: 115.743 cm^3
• 极化性: 40.462727 Å^3
• 极化表面积: 74.97 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