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

• ChemBase编号: 213041
• 分子式: C30H26N2O8
• 平均质量: 542.53604
• 单一同位素质量: 542.1689158
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H26N2O8/c1-37-24-10-7-17(11-26(24)38-2)12-27-29(34)21-9-8-19(14-25(21)40-27)39-16-28(33)32-23(30(35)36)13-18-15-31-22-6-4-3-5-20(18)22/h3-12,14-15,23,31H,13,16H2,1-2H3,(H,32,33)(H,35,36)/b27-12-/t23-/m0/s1
• InChIKey: NGUZRQZTYYAEMW-ALORDFFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268951
• PubChem CID: 16404818

理论计算性质

• Acid pKa: 3.4348817
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.3716309
• LogD (pH = 7.4): 0.031980507
• Log P: 3.4258132
• 摩尔折射率: 145.5234 cm^3
• 极化性: 56.717766 Å^3
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 10
• 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