2-{7-[(4-bromo-2-fluorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 197875
• 分子式: C20H16BrFO5
• 平均质量: 435.2404432
• 单一同位素质量: 434.01651383
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)Br)F)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C20H16BrFO5/c1-10-14-5-6-17(26-9-12-3-4-13(21)7-16(12)22)11(2)19(14)27-20(25)15(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)
• InChIKey: OMJOZQZFXJLVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(4-bromo-2-fluorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {7-[(4-bromo-2-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetic acid

登记号

• PubChem SID: 164253785
• PubChem CID: 1801810

理论计算性质

• Acid pKa: 3.6119998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7105286
• LogD (pH = 7.4): 1.2554951
• Log P: 4.5943093
• 摩尔折射率: 100.4103 cm^3
• 极化性: 38.212654 Å^3
• 极化表面积: 72.83 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