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

• ChemBase编号: 192947
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H22N2O6/c1-13-14(2)24(30)32-21-10-16(7-8-17(13)21)31-12-22(27)26-20(23(28)29)9-15-11-25-19-6-4-3-5-18(15)19/h3-8,10-11,20,25H,9,12H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: RBUPUMFZZDPXIV-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248857
• PubChem CID: 1784691

理论计算性质

• Acid pKa: 3.536353
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0604874
• LogD (pH = 7.4): -0.34702173
• Log P: 3.0171862
• 摩尔折射率: 115.7384 cm^3
• 极化性: 45.783833 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