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

• ChemBase编号: 212603
• 分子式: C31H28N2O9
• 平均质量: 572.56202
• 单一同位素质量: 572.17948049
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N2O9/c1-38-24-11-8-17(29(39-2)30(24)40-3)13-26-28(35)21-10-9-19(14-25(21)42-26)41-16-27(34)33-23(31(36)37)12-18-15-32-22-7-5-4-6-20(18)22/h4-11,13-15,23,32H,12,16H2,1-3H3,(H,33,34)(H,36,37)/b26-13-/t23-/m0/s1
• InChIKey: HNGNQFQJPOBLJE-WTQOLCSMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268513
• PubChem CID: 16404556

理论计算性质

• Acid pKa: 3.4348464
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.213926
• LogD (pH = 7.4): -0.12570028
• Log P: 3.268142
• 摩尔折射率: 151.9866 cm^3
• 极化性: 59.253265 Å^3
• 极化表面积: 145.41 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