3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase编号: 208435
• 分子式: C25H24N2O7
• 平均质量: 464.46726
• 单一同位素质量: 464.15835112
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O7/c1-13-17-5-4-16(33-2)11-22(17)34-25(32)18(13)6-8-23(29)27-21(24(30)31)9-14-12-26-20-7-3-15(28)10-19(14)20/h3-5,7,10-12,21,26,28H,6,8-9H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: VAKWXRBCJHZGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164264345
• PubChem CID: 4834372

理论计算性质

• Acid pKa: 3.5334547
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.8449887
• LogD (pH = 7.4): -0.5635935
• Log P: 2.804533
• 摩尔折射率: 122.5021 cm^3
• 极化性: 48.24395 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