(2S)-4-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 205623
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CC(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CC(C)C)cc(c2)C
• InChI: InChI=1S/C21H27NO6/c1-5-6-14-10-19(24)28-17-9-13(4)8-16(20(14)17)27-11-18(23)22-15(21(25)26)7-12(2)3/h8-10,12,15H,5-7,11H2,1-4H3,(H,22,23)(H,25,26)/t15-/m0/s1
• InChIKey: WKEPWXJHRRAXSQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164261533
• PubChem CID: 1774371

理论计算性质

• Acid pKa: 3.3250716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3641796
• LogD (pH = 7.4): 0.102546796
• Log P: 3.5232162
• 摩尔折射率: 103.5926 cm^3
• 极化性: 40.161793 Å^3
• 极化表面积: 101.93 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds