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

• ChemBase编号: 208917
• 分子式: C25H24N2O8
• 平均质量: 480.46666
• 单一同位素质量: 480.15326574
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O8/c1-12-16(25(32)35-21-9-15(33-2)8-20(34-3)23(12)21)10-22(29)27-19(24(30)31)6-13-11-26-18-5-4-14(28)7-17(13)18/h4-5,7-9,11,19,26,28H,6,10H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: DYDCOOFYHUGLHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264827
• PubChem CID: 4834893

理论计算性质

• Acid pKa: 3.2640376
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.014673032
• LogD (pH = 7.4): -1.2341791
• Log P: 2.2022932
• 摩尔折射率: 124.3643 cm^3
• 极化性: 48.946384 Å^3
• 极化表面积: 147.18 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