3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase编号: 209087
• 分子式: C26H26N2O7
• 平均质量: 478.49384
• 单一同位素质量: 478.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H26N2O7/c1-12-13(2)26(33)35-23-14(3)22(8-6-18(12)23)34-15(4)24(30)28-21(25(31)32)9-16-11-27-20-7-5-17(29)10-19(16)20/h5-8,10-11,15,21,27,29H,9H2,1-4H3,(H,28,30)(H,31,32)
• InChIKey: YJAXREVEYXNNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

登记号

• PubChem SID: 164264997
• PubChem CID: 4835129

理论计算性质

• Acid pKa: 3.5038495
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8077955
• LogD (pH = 7.4): 0.4185737
• Log P: 3.7958064
• 摩尔折射率: 127.2544 cm^3
• 极化性: 50.006756 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