1-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 211034
• 分子式: C25H25NO8
• 平均质量: 467.4679
• 单一同位素质量: 467.15801677
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O)OC
• InChI: InChI=1S/C25H25NO8/c1-31-17-4-6-20(32-2)16(11-17)12-22-24(28)19-5-3-18(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)/b22-12-
• InChIKey: LRPGQHXRHMSCMB-UUYOSTAYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2Z)-2-[(2,5-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-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164266944
• PubChem CID: 16403621

理论计算性质

• Acid pKa: 3.7864847
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.20551383
• LogD (pH = 7.4): -1.3477732
• Log P: 1.920764
• 摩尔折射率: 122.518 cm^3
• 极化性: 46.787354 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