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

• ChemBase编号: 209511
• 分子式: C25H24N2O7
• 平均质量: 464.46726
• 单一同位素质量: 464.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H24N2O7/c1-12-13(2)25(32)34-23-14(3)21(7-5-17(12)23)33-11-22(29)27-20(24(30)31)8-15-10-26-19-6-4-16(28)9-18(15)19/h4-7,9-10,20,26,28H,8,11H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: MHVGZGYYFNJIHZ-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]acetamido}propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164265421
• PubChem CID: 4835587

理论计算性质

• Acid pKa: 3.4486554
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1860266
• LogD (pH = 7.4): -0.16605194
• Log P: 3.2270422
• 摩尔折射率: 122.7605 cm^3
• 极化性: 48.170006 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