3-{7-[(2,4-difluorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one

• ChemBase编号: 205646
• 分子式: C26H16F2O6
• 平均质量: 462.3984464
• 单一同位素质量: 462.09149467
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1c(cc(cc1)F)F)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1ccc(cc1F)F
• InChI: InChI=1S/C26H16F2O6/c1-31-22-4-2-3-14-9-20(26(30)34-25(14)22)19-12-24(29)33-23-11-17(7-8-18(19)23)32-13-15-5-6-16(27)10-21(15)28/h2-12H,13H2,1H3
• InChIKey: VPWDSGDQXRRUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(2,4-difluorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one
• IUPAC传统名: 3-{7-[(2,4-difluorophenyl)methoxy]-2-oxochromen-4-yl}-8-methoxychromen-2-one

登记号

• PubChem SID: 164261556
• PubChem CID: 1774436

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6033354
• LogD (pH = 7.4): 4.6033354
• Log P: 4.6033354
• 摩尔折射率: 118.7039 cm^3
• 极化性: 44.689323 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 5
• 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