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

• ChemBase编号: 216856
• 分子式: C23H23NO8
• 平均质量: 441.43062
• 单一同位素质量: 441.1423667
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H23NO8/c1-12-15-6-5-14(25)9-19(15)32-23(29)16(12)10-21(26)24-17(11-22(27)28)13-4-7-18(30-2)20(8-13)31-3/h4-9,17,25H,10-11H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: MEPLPZLIELFINS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272766
• PubChem CID: 16407039

理论计算性质

• Acid pKa: 3.752713
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.14952797
• LogD (pH = 7.4): -1.5378262
• Log P: 1.8996935
• 摩尔折射率: 113.1471 cm^3
• 极化性: 43.789577 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