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

• ChemBase编号: 189381
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O6/c1-2-14-10-23(28)32-21-11-16(7-8-18(14)21)31-13-22(27)26-20(24(29)30)9-15-12-25-19-6-4-3-5-17(15)19/h3-8,10-12,20,25H,2,9,13H2,1H3,(H,26,27)(H,29,30)/t20-/m0/s1
• InChIKey: SPWALZPBOHMQGX-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245291
• PubChem CID: 1795346

理论计算性质

• Acid pKa: 3.5372012
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.110322
• LogD (pH = 7.4): -0.29773504
• Log P: 3.0662043
• 摩尔折射率: 115.9823 cm^3
• 极化性: 45.78395 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 8
• 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