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

• ChemBase编号: 210444
• 分子式: C24H21ClN2O7
• 平均质量: 484.88574
• 单一同位素质量: 484.1037287
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)Cl
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)cc(c2cc1Cl)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H21ClN2O7/c1-11-5-22(29)34-20-9-21(17(25)8-15(11)20)33-12(2)23(30)27-19(24(31)32)6-13-10-26-18-4-3-14(28)7-16(13)18/h3-5,7-10,12,19,26,28H,6H2,1-2H3,(H,27,30)(H,31,32)
• InChIKey: PAJYZTOAWHRLFC-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]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164266354
• PubChem CID: 4836669

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.4348814
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.4366593
• LogD (pH = 7.4): 0.09404299
• Log P: 3.4908793
• 摩尔折射率: 122.6609 cm^3
• 极化性: 48.32907 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 7

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds