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

• ChemBase编号: 213351
• 分子式: C23H22N2O9
• 平均质量: 470.42878
• 单一同位素质量: 470.13253029
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](CC(=O)N)C(=O)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(=O)N
• InChI: InChI=1S/C23H22N2O9/c1-31-16-6-3-12(7-18(16)32-2)8-19-22(28)14-5-4-13(9-17(14)34-19)33-11-21(27)25-15(23(29)30)10-20(24)26/h3-9,15H,10-11H2,1-2H3,(H2,24,26)(H,25,27)(H,29,30)/b19-8-/t15-/m0/s1
• InChIKey: XVBRJEUIARTSIU-CPIUSTHESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269261
• PubChem CID: 16405002

理论计算性质

• Acid pKa: 2.9784842
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.2601764
• LogD (pH = 7.4): -3.2551267
• Log P: 0.2219703
• 摩尔折射率: 117.6755 cm^3
• 极化性: 45.127796 Å^3
• 极化表面积: 163.48 Å^2
• 可自由旋转的化学键: 10
• 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