3-(3,4-dimethoxyphenyl)-3-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 217356
• 分子式: C24H25NO8
• 平均质量: 455.4572
• 单一同位素质量: 455.15801677
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C24H25NO8/c1-12-7-17(26)23-13(2)15(24(30)33-20(23)8-12)10-21(27)25-16(11-22(28)29)14-5-6-18(31-3)19(9-14)32-4/h5-9,16,26H,10-11H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: NAGFCXNSVNTQHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273266
• PubChem CID: 16407412

理论计算性质

• Acid pKa: 3.6989856
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.61040664
• LogD (pH = 7.4): -1.080961
• Log P: 2.4131148
• 摩尔折射率: 118.1883 cm^3
• 极化性: 45.548264 Å^3
• 极化表面积: 131.39 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