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

• ChemBase编号: 212497
• 分子式: C25H26N2O8
• 平均质量: 482.48254
• 单一同位素质量: 482.1689158
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@@H](C(=O)NCCC(=O)O)c1ccccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](c1ccccc1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C25H26N2O8/c1-14-17(25(32)35-19-12-16(33-2)11-18(34-3)22(14)19)13-20(28)27-23(15-7-5-4-6-8-15)24(31)26-10-9-21(29)30/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t23-/m1/s1
• InChIKey: WDXJYXCIORHQFB-HSZRJFAPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268407
• PubChem CID: 16404493

理论计算性质

• Acid pKa: 4.196178
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.072138935
• LogD (pH = 7.4): -1.7859104
• Log P: 1.2501647
• 摩尔折射率: 124.0448 cm^3
• 极化性: 48.080555 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 10
• 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