(2S)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

• ChemBase编号: 189566
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C19H23NO6/c1-4-12-8-18(22)26-16-9-13(5-6-14(12)16)25-10-17(21)20-15(19(23)24)7-11(2)3/h5-6,8-9,11,15H,4,7,10H2,1-3H3,(H,20,21)(H,23,24)/t15-/m0/s1
• InChIKey: JLBAEVOIHDERHA-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245476
• PubChem CID: 1795532

理论计算性质

• Acid pKa: 3.4211516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4978919
• LogD (pH = 7.4): -0.8322463
• Log P: 2.565226
• 摩尔折射率: 93.9504 cm^3
• 极化性: 36.56895 Å^3
• 极化表面积: 101.93 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