(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 195164
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-3-15-11-23(29)33-24-14(2)21(9-8-18(15)24)32-13-22(28)27-20(25(30)31)10-16-12-26-19-7-5-4-6-17(16)19/h4-9,11-12,20,26H,3,10,13H2,1-2H3,(H,27,28)(H,30,31)/t20-/m0/s1
• InChIKey: LLTCJYIEWBIFGU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164251074
• PubChem CID: 1798814

理论计算性质

• Acid pKa: 3.6285338
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7118015
• LogD (pH = 7.4): 0.24675678
• Log P: 3.5796256
• 摩尔折射率: 121.0235 cm^3
• 极化性: 47.54873 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