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

• ChemBase编号: 210300
• 分子式: C25H23ClN2O7
• 平均质量: 498.91232
• 单一同位素质量: 498.11937877
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H23ClN2O7/c1-2-3-13-7-24(31)35-21-10-22(18(26)9-17(13)21)34-12-23(30)28-20(25(32)33)6-14-11-27-19-5-4-15(29)8-16(14)19/h4-5,7-11,20,27,29H,2-3,6,12H2,1H3,(H,28,30)(H,32,33)
• InChIKey: WHWMBRCCLUDFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-chloro-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[(6-chloro-2-oxo-4-propylchromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164266210
• PubChem CID: 4836491

理论计算性质

• Acid pKa: 3.3654437
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6906344
• LogD (pH = 7.4): 0.39685303
• Log P: 3.8112524
• 摩尔折射率: 127.369 cm^3
• 极化性: 50.161964 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 9
• 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