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

• ChemBase编号: 217794
• 分子式: C24H25NO8
• 平均质量: 455.4572
• 单一同位素质量: 455.15801677
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(c1ccc(c(c1)OC)OC)CC(=O)O
• InChI: InChI=1S/C24H25NO8/c1-13-16-7-6-15(30-2)10-20(16)33-24(29)17(13)11-22(26)25-18(12-23(27)28)14-5-8-19(31-3)21(9-14)32-4/h5-10,18H,11-12H2,1-4H3,(H,25,26)(H,27,28)
• InChIKey: PQVKRQWJEPDQRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273704
• PubChem CID: 16407789

理论计算性质

• Acid pKa: 3.751347
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.29639003
• LogD (pH = 7.4): -1.238465
• Log P: 2.0455875
• 摩尔折射率: 117.6294 cm^3
• 极化性: 45.68919 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 9
• 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