4-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid

• ChemBase编号: 187616
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1ccc(C(=O)O)cc1)cc2)C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H16O5/c1-11-12(2)19(22)24-17-9-15(7-8-16(11)17)23-10-13-3-5-14(6-4-13)18(20)21/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: JLRVZPQTERQQAA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243526
• PubChem CID: 854095

理论计算性质

• Acid pKa: 4.0630126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2536032
• LogD (pH = 7.4): 0.5808694
• Log P: 3.7026894
• 摩尔折射率: 88.5197 cm^3
• 极化性: 33.819267 Å^3
• 极化表面积: 72.83 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