2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid

• ChemBase编号: 122711
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C18H14O6/c1-22-14-6-7-16-12(8-14)9-15(18(21)24-16)11-2-4-13(5-3-11)23-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: PJNXNSAKKISDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid
• IUPAC传统名: 4-(6-methoxy-2-oxochromen-3-yl)phenoxyacetic acid
• 别名: 2-(4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy)acetic acid

登记号

• PubChem SID: 162217064
• PubChem CID: 17571644

理论计算性质

• Acid pKa: 3.1560042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29557815
• LogD (pH = 7.4): -0.8387776
• Log P: 2.6140883
• 摩尔折射率: 85.0117 cm^3
• 极化性: 32.78001 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