7-hydroxy-2-methyl-3-(4-phenylphenoxy)-4H-chromen-4-one

• ChemBase编号: 230065
• 分子式: C22H16O4
• 平均质量: 344.36004
• 单一同位素质量: 344.10485899
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H16O4/c1-14-22(21(24)19-12-9-17(23)13-20(19)25-14)26-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13,23H,1H3
• InChIKey: FQHCMQMJROECIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2-methyl-3-(4-phenylphenoxy)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-2-methyl-3-(4-phenylphenoxy)chromen-4-one
• 别名: 3-(Biphenyl-4-yloxy)-7-hydroxy-2-methyl-chromen-4-one

登记号

• MDL号: MFCD02725378
• PubChem SID: 164285975
• PubChem CID: 5408165

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7120514
• LogD (pH = 7.4): 3.6968215
• Log P: 4.7722416
• 摩尔折射率: 100.4516 cm^3
• 极化性: 39.284973 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.3242464

分子性质

理化性质

• 疏水性(logP): 5.597

产品相关信息

• 纯度: 95%