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

• ChemBase编号: 195391
• 分子式: C20H16F2O5
• 平均质量: 374.3348464
• 单一同位素质量: 374.09658005
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)F)F)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1F)F
• InChI: InChI=1S/C20H16F2O5/c1-11-15-6-5-14(26-10-12-3-4-13(21)7-17(12)22)8-18(15)27-20(24)16(11)9-19(23)25-2/h3-8H,9-10H2,1-2H3
• InChIKey: ZKJAJJOBTOIFKY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251301
• PubChem CID: 1748863

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6007314
• LogD (pH = 7.4): 3.6007314
• Log P: 3.6007314
• 摩尔折射率: 92.7318 cm^3
• 极化性: 35.378216 Å^3
• 极化表面积: 61.83 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