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

• ChemBase编号: 213416
• 分子式: C25H25NO8
• 平均质量: 467.4679
• 单一同位素质量: 467.15801677
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C25H25NO8/c1-31-17-4-3-16(20(12-17)32-2)11-22-24(28)19-6-5-18(13-21(19)34-22)33-14-23(27)26-9-7-15(8-10-26)25(29)30/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,29,30)/b22-11-
• InChIKey: UHCZOYDGFUSCHQ-JJFYIABZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269326
• PubChem CID: 6532975

理论计算性质

• Acid pKa: 3.7864861
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.2055151
• LogD (pH = 7.4): -1.3477726
• Log P: 1.920764
• 摩尔折射率: 122.518 cm^3
• 极化性: 46.787487 Å^3
• 极化表面积: 111.6 Å^2
• 可自由旋转的化学键: 7
• 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