2-{2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 210504
• 分子式: C23H19ClN2O7
• 平均质量: 470.85916
• 单一同位素质量: 470.08807864
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)Cl
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)cc(c2cc1Cl)C
• InChI: InChI=1S/C23H19ClN2O7/c1-11-4-22(29)33-19-8-20(16(24)7-14(11)19)32-10-21(28)26-18(23(30)31)5-12-9-25-17-3-2-13(27)6-15(12)17/h2-4,6-9,18,25,27H,5,10H2,1H3,(H,26,28)(H,30,31)
• InChIKey: YQMNGSBOQZDYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164266414
• PubChem CID: 4836742

理论计算性质

• Acid pKa: 3.3664145
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.80242336
• LogD (pH = 7.4): -0.4920524
• Log P: 2.922115
• 摩尔折射率: 118.167 cm^3
• 极化性: 46.497047 Å^3
• 极化表面积: 137.95 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