4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoic acid

• ChemBase编号: 223078
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H14O6/c1-10-17(24-12-5-3-11(4-6-12)18(20)21)16(19)14-8-7-13(22-2)9-15(14)23-10/h3-9H,1-2H3,(H,20,21)
• InChIKey: XGWJEAWRFNRTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoic acid
• IUPAC传统名: 4-[(7-methoxy-2-methyl-4-oxochromen-3-yl)oxy]benzoic acid

登记号

• PubChem SID: 164278988
• PubChem CID: 24280363

理论计算性质

• Acid pKa: 4.283722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6886984
• LogD (pH = 7.4): -0.046291657
• Log P: 2.928493
• 摩尔折射率: 87.0539 cm^3
• 极化性: 32.600037 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