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

• ChemBase编号: 187080
• 分子式: C18H14O5
• 平均质量: 310.30076
• 单一同位素质量: 310.08412355
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H14O5/c1-11-8-17(19)23-16-9-14(6-7-15(11)16)22-10-12-2-4-13(5-3-12)18(20)21/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: VYVQQZMKVHGRJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02058233
• PubChem SID: 164242990
• PubChem CID: 854920

理论计算性质

• Acid pKa: 4.0630126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8580527
• LogD (pH = 7.4): 0.18531889
• Log P: 3.307139
• 摩尔折射率: 84.1626 cm^3
• 极化性: 31.98247 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

理化性质

• 熔点: 143 - 145°C
• 疏水性(logP): 3.755

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds