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

• ChemBase编号: 215702
• 分子式: C29H27NO9
• 平均质量: 533.52598
• 单一同位素质量: 533.16858145
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)N[C@H](C(=O)O)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C29H27NO9/c1-35-24-13-18(14-25(36-2)28(24)37-3)12-23-27(32)20-10-9-19(15-22(20)39-23)38-16-26(31)30-21(29(33)34)11-17-7-5-4-6-8-17/h4-10,12-15,21H,11,16H2,1-3H3,(H,30,31)(H,33,34)/b23-12-/t21-/m0/s1
• InChIKey: KJDXRTHTLSYZDU-DZCITIIWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271612
• PubChem CID: 16406264

理论计算性质

• Acid pKa: 3.2925375
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.9794453
• LogD (pH = 7.4): -0.2582929
• Log P: 3.16938
• 摩尔折射率: 140.9001 cm^3
• 极化性: 54.085102 Å^3
• 极化表面积: 129.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds