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

• ChemBase编号: 209618
• 分子式: C24H22N2O7
• 平均质量: 450.44068
• 单一同位素质量: 450.14270105
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H22N2O7/c1-2-13-8-23(29)33-21-10-16(4-5-17(13)21)32-12-22(28)26-20(24(30)31)7-14-11-25-19-6-3-15(27)9-18(14)19/h3-6,8-11,20,25,27H,2,7,12H2,1H3,(H,26,28)(H,30,31)
• InChIKey: RVXNBVPPMWIQFM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265528
• PubChem CID: 4835698

理论计算性质

• Acid pKa: 3.356501
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.6334925
• LogD (pH = 7.4): -0.6538676
• Log P: 2.762639
• 摩尔折射率: 117.9632 cm^3
• 极化性: 46.407112 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds