(2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 197629
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H24N2O6/c1-13-8-20(23-14(2)15(3)25(31)33-21(23)9-13)32-12-22(28)27-19(24(29)30)10-16-11-26-18-7-5-4-6-17(16)18/h4-9,11,19,26H,10,12H2,1-3H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: VKTUYBSQXRKYRL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164253539
• PubChem CID: 1751420

理论计算性质

• Acid pKa: 3.4452481
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4863622
• LogD (pH = 7.4): 0.13958046
• Log P: 3.5306075
• 摩尔折射率: 120.7796 cm^3
• 极化性: 47.548676 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 7
• 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