2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase编号: 119715
• 分子式: C19H16O7
• 平均质量: 356.32614
• 单一同位素质量: 356.08960285
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-
• InChIKey: OYUZJJUVKBNAII-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC传统名: {[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetic acid
• 别名: (Z)-2-((2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid

登记号

• PubChem SID: 162107750
• PubChem CID: 1794094

理论计算性质

• Acid pKa: 2.8661556
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.37562013
• LogD (pH = 7.4): -1.2812399
• Log P: 2.207244
• 摩尔折射率: 92.5205 cm^3
• 极化性: 35.24224 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6
• 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