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

• ChemBase编号: 188672
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H24N2O6/c1-3-15-11-23(28)33-22-12-17(8-9-19(15)22)32-14(2)24(29)27-21(25(30)31)10-16-13-26-20-7-5-4-6-18(16)20/h4-9,11-14,21,26H,3,10H2,1-2H3,(H,27,29)(H,30,31)/t14?,21-/m0/s1
• InChIKey: IGAYEPRLKCNKLH-YNNZGITBSA-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]propanamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-ethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164244582
• PubChem CID: 16397162

理论计算性质

• Acid pKa: 3.5937715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7336029
• LogD (pH = 7.4): 0.28976452
• Log P: 3.6349685
• 摩尔折射率: 120.4762 cm^3
• 极化性: 47.62273 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

• 简要说明: Stereisomers
• 分类: Derivatives & analogs of Natural Compounds