3-(5-hydroxy-1H-indol-3-yl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 208587
• 分子式: C26H24N2O7
• 平均质量: 476.47796
• 单一同位素质量: 476.15835112
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=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)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C26H24N2O7/c1-13-7-21(24-16-3-2-4-17(16)26(33)35-22(24)8-13)34-12-23(30)28-20(25(31)32)9-14-11-27-19-6-5-15(29)10-18(14)19/h5-8,10-11,20,27,29H,2-4,9,12H2,1H3,(H,28,30)(H,31,32)
• InChIKey: AKDWXAJKKWRWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164264497
• PubChem CID: 4834545

理论计算性质

• Acid pKa: 3.2896283
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0151541
• LogD (pH = 7.4): -0.22339228
• Log P: 3.207885
• 摩尔折射率: 125.5593 cm^3
• 极化性: 49.285175 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