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

• ChemBase编号: 209378
• 分子式: C28H21ClN2O7
• 平均质量: 532.92854
• 单一同位素质量: 532.1037287
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C28H21ClN2O7/c29-21-10-20-18(15-4-2-1-3-5-15)11-27(34)38-24(20)12-25(21)37-14-26(33)31-23(28(35)36)8-16-13-30-22-7-6-17(32)9-19(16)22/h1-7,9-13,23,30,32H,8,14H2,(H,31,33)(H,35,36)
• InChIKey: XUWKURSOVGQIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265288
• PubChem CID: 4835445

理论计算性质

• Acid pKa: 3.35588
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.9261805
• LogD (pH = 7.4): 0.63926136
• Log P: 4.055919
• 摩尔折射率: 147.4377 cm^3
• 极化性: 54.197968 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds