(2R)-2-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-hydroxybutanoic acid

• ChemBase编号: 213466
• 分子式: C23H23NO9
• 平均质量: 457.43002
• 单一同位素质量: 457.13728132
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)C(O)C)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)C(O)C)OC
• InChI: InChI=1S/C23H23NO9/c1-12(25)21(23(28)29)24-20(26)11-32-15-4-6-16-18(10-15)33-19(22(16)27)9-13-8-14(30-2)5-7-17(13)31-3/h4-10,12,21,25H,11H2,1-3H3,(H,24,26)(H,28,29)/b19-9-/t12?,21-/m1/s1
• InChIKey: VDKXCDZBUZPRRR-RYCNFXBUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269376
• PubChem CID: 16405062

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 2.987636
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.4334415
• LogD (pH = 7.4): -2.4356687
• Log P: 1.0403899
• 摩尔折射率: 115.7804 cm^3
• 极化性: 44.50614 Å^3
• 极化表面积: 140.62 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds