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

• ChemBase编号: 211964
• 分子式: C23H23NO9
• 平均质量: 457.43002
• 单一同位素质量: 457.13728132
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCC(=O)O)OC
• InChI: InChI=1S/C23H23NO9/c1-29-16-11-19(31-3)18(30-2)8-13(16)9-20-23(28)15-5-4-14(10-17(15)33-20)32-12-21(25)24-7-6-22(26)27/h4-5,8-11H,6-7,12H2,1-3H3,(H,24,25)(H,26,27)/b20-9-
• InChIKey: YONXMCIBVLEGTK-UKWGHVSLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267874
• PubChem CID: 16404177

理论计算性质

• Acid pKa: 3.5140991
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.79681367
• LogD (pH = 7.4): -2.1898248
• Log P: 1.1813021
• 摩尔折射率: 116.4866 cm^3
• 极化性: 44.560787 Å^3
• 极化表面积: 129.62 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