2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 207795
• 分子式: C32H26N2O7
• 平均质量: 550.55804
• 单一同位素质量: 550.17400118
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C32H26N2O7/c1-16-10-26-29(30-28(16)23(15-40-30)18-6-4-3-5-7-18)17(2)21(32(39)41-26)13-27(36)34-25(31(37)38)11-19-14-33-24-9-8-20(35)12-22(19)24/h3-10,12,14-15,25,33,35H,11,13H2,1-2H3,(H,34,36)(H,37,38)
• InChIKey: LAFGHKNSNPLSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164263705
• PubChem CID: 4833655

理论计算性质

• Acid pKa: 4.1009865
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.4245677
• LogD (pH = 7.4): 1.7360892
• Log P: 4.8374057
• 摩尔折射率: 150.4564 cm^3
• 极化性: 60.96084 Å^3
• 极化表面积: 141.86 Å^2
• 可自由旋转的化学键: 7
• 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