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

• ChemBase编号: 208731
• 分子式: C23H20N2O7
• 平均质量: 436.4141
• 单一同位素质量: 436.12705099
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H20N2O7/c1-12-6-22(28)32-20-9-15(3-4-16(12)20)31-11-21(27)25-19(23(29)30)7-13-10-24-18-5-2-14(26)8-17(13)18/h2-6,8-10,19,24,26H,7,11H2,1H3,(H,25,27)(H,29,30)
• InChIKey: DJKPMGQAYBHPDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264641
• PubChem CID: 4834689

理论计算性质

• Acid pKa: 3.3575056
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.18988155
• LogD (pH = 7.4): -1.0982006
• Log P: 2.3180704
• 摩尔折射率: 113.3622 cm^3
• 极化性: 44.57159 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