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

• ChemBase编号: 217012
• 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)O)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C24H25NO8/c1-13-16-6-5-15(26)11-20(16)33-24(30)17(13)7-9-22(27)25-18(12-23(28)29)14-4-8-19(31-2)21(10-14)32-3/h4-6,8,10-11,18,26H,7,9,12H2,1-3H3,(H,25,27)(H,28,29)
• InChIKey: LPYYAQGNKZMYPI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272922
• PubChem CID: 16407155

理论计算性质

• Acid pKa: 3.7804465
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6209229
• LogD (pH = 7.4): -1.0783482
• Log P: 2.3442621
• 摩尔折射率: 117.7481 cm^3
• 极化性: 45.620316 Å^3
• 极化表面积: 131.39 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