(2S)-3-hydroxy-2-(2-{[(2E)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)propanoic acid

• ChemBase编号: 216109
• 分子式: C23H23NO10
• 平均质量: 473.42942
• 单一同位素质量: 473.13219594
• SMILES: C\1(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)CO)cc2
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)O/C(=C/c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C23H23NO10/c1-30-18-7-12(8-19(31-2)22(18)32-3)6-17-21(27)14-5-4-13(9-16(14)34-17)33-11-20(26)24-15(10-25)23(28)29/h4-9,15,25H,10-11H2,1-3H3,(H,24,26)(H,28,29)/b17-6+/t15-/m0/s1
• InChIKey: YXIMFFGOFWKLQE-CVBXNJQQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-(2-{[(2E)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)propanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-(2-{[(2E)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamido)propanoic acid

登记号

• PubChem SID: 164272019
• PubChem CID: 16406559

理论计算性质

• LogD (pH = 7.4): -3.021055
• Log P: 0.4661436
• 摩尔折射率: 117.8248 cm^3
• 极化性: 45.23434 Å^3
• 极化表面积: 149.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 2.8804078
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -2.1040864

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds