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

• ChemBase编号: 208462
• 分子式: C24H21ClN2O7
• 平均质量: 484.88574
• 单一同位素质量: 484.1037287
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C24H21ClN2O7/c1-11-12(2)24(32)34-20-8-21(17(25)7-15(11)20)33-10-22(29)27-19(23(30)31)5-13-9-26-18-4-3-14(28)6-16(13)18/h3-4,6-9,19,26,28H,5,10H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: XTFDXQZQBCXPPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264372
• PubChem CID: 4834402

理论计算性质

• Acid pKa: 3.364809
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1964421
• LogD (pH = 7.4): -0.09688479
• Log P: 3.3176656
• 摩尔折射率: 122.5241 cm^3
• 极化性: 48.32888 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