(2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase编号: 204057
• 分子式: C25H26N2O7
• 平均质量: 466.48314
• 单一同位素质量: 466.17400118
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H26N2O7/c1-14(2)23(25(31)32)27-20(28)12-26-21(29)13-33-19-10-9-17-18(16-7-5-4-6-8-16)11-22(30)34-24(17)15(19)3/h4-11,14,23H,12-13H2,1-3H3,(H,26,29)(H,27,28)(H,31,32)/t23-/m0/s1
• InChIKey: IRNWDXGCMSQOCN-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}acetamido)butanoic acid

登记号

• PubChem SID: 164259967
• PubChem CID: 1767646

理论计算性质

• Acid pKa: 3.6092334
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.40953448
• LogD (pH = 7.4): -1.0438193
• Log P: 2.2959845
• 摩尔折射率: 131.7868 cm^3
• 极化性: 47.28964 Å^3
• 极化表面积: 131.03 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