methyl 4-[(7-hydroxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 192765
• 分子式: C17H12O6
• 平均质量: 312.27358
• 单一同位素质量: 312.0633881
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C17H12O6/c1-21-17(20)10-2-5-12(6-3-10)23-15-9-22-14-8-11(18)4-7-13(14)16(15)19/h2-9,18H,1H3
• InChIKey: AOEGZILUCAJRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-hydroxy-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: methyl 4-[(7-hydroxy-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164248675
• PubChem CID: 5400220

理论计算性质

• Acid pKa: 6.3330674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8673599
• LogD (pH = 7.4): 1.8584005
• Log P: 2.9264205
• 摩尔折射率: 81.5216 cm^3
• 极化性: 30.94366 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 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