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

• ChemBase编号: 207064
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-5-13-8-18(26)30-20-12(4)15(7-6-14(13)20)29-10-17(25)22-9-16(24)23-19(11(2)3)21(27)28/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,27,28)/t19-/m0/s1
• InChIKey: IOBJJQIMUJFINJ-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262974
• PubChem CID: 1777922

理论计算性质

• Acid pKa: 3.6118984
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2771292
• LogD (pH = 7.4): -1.7321084
• Log P: 1.6067493
• 摩尔折射率: 107.1171 cm^3
• 极化性: 41.435936 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