methyl 5-{[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase编号: 184930
• 分子式: C23H18O6
• 平均质量: 390.38542
• 单一同位素质量: 390.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1oc(C(=O)OC)cc1)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C23H18O6/c1-14-21(15-6-4-3-5-7-15)22(24)18-10-8-16(12-20(18)28-14)27-13-17-9-11-19(29-17)23(25)26-2/h3-12H,13H2,1-2H3
• InChIKey: BOMHMJQICPSPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]methyl}furan-2-carboxylate

登记号

• PubChem SID: 164240840
• PubChem CID: 984056

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0901675
• LogD (pH = 7.4): 4.0901675
• Log P: 4.0901675
• 摩尔折射率: 106.9288 cm^3
• 极化性: 40.522873 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: Rare Derivatives of Natural Compounds