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

• ChemBase编号: 206137
• 分子式: C19H22N2O7
• 平均质量: 390.38718
• 单一同位素质量: 390.14270105
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H22N2O7/c1-10(2)18(19(25)26)21-15(22)8-20-16(23)9-27-12-4-5-13-11(3)6-17(24)28-14(13)7-12/h4-7,10,18H,8-9H2,1-3H3,(H,20,23)(H,21,22)(H,25,26)/t18-/m0/s1
• InChIKey: STPHZLVZJPSQCI-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262047
• PubChem CID: 1806908

理论计算性质

• Acid pKa: 3.5978487
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2486738
• LogD (pH = 7.4): -2.6950376
• Log P: 0.64875925
• 摩尔折射率: 97.4749 cm^3
• 极化性: 37.853268 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 8
• 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