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

• ChemBase编号: 210112
• 分子式: C25H22N2O7
• 平均质量: 462.45138
• 单一同位素质量: 462.14270105
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)Cc1c4c([nH]c1)ccc(c4)O)cc3)CCC2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H22N2O7/c28-14-4-7-20-19(9-14)13(11-26-20)8-21(24(30)31)27-23(29)12-33-15-5-6-17-16-2-1-3-18(16)25(32)34-22(17)10-15/h4-7,9-11,21,26,28H,1-3,8,12H2,(H,27,29)(H,30,31)
• InChIKey: OEYIEYBAPOFUKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266022
• PubChem CID: 4836251

理论计算性质

• Acid pKa: 3.3543327
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5632501
• LogD (pH = 7.4): -0.72255033
• Log P: 2.6944635
• 摩尔折射率: 120.5181 cm^3
• 极化性: 47.522224 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