(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 200068
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-7-8-9-17-13(2)16-10-11-18(14(3)20(16)29-22(17)27)28-12-19(24)23-15(4)21(25)26/h10-11,15H,5-9,12H2,1-4H3,(H,23,24)(H,25,26)/t15-/m0/s1
• InChIKey: WWQJFHHQQHPNKG-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255978
• PubChem CID: 1804893

理论计算性质

• Acid pKa: 3.288061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8041834
• LogD (pH = 7.4): 0.5697594
• Log P: 3.9983625
• 摩尔折射率: 108.0791 cm^3
• 极化性: 41.99562 Å^3
• 极化表面积: 101.93 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