methyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase编号: 185458
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C18H14O6/c1-22-17(21)10-23-12-7-13(19)18-14(20)9-15(24-16(18)8-12)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
• InChIKey: DQFQSWLRJGZJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC传统名: methyl 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164241368
• PubChem CID: 5406071

理论计算性质

• Acid pKa: 8.547224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7796397
• LogD (pH = 7.4): 2.7503855
• Log P: 2.780026
• 摩尔折射率: 86.269 cm^3
• 极化性: 32.873333 Å^3
• 极化表面积: 82.06 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