(2S)-2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid

• ChemBase编号: 216322
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C21H25NO6/c1-11(2)8-9-27-17-7-6-15-12(3)16(21(26)28-19(15)13(17)4)10-18(23)22-14(5)20(24)25/h6-8,14H,9-10H2,1-5H3,(H,22,23)(H,24,25)/t14-/m0/s1
• InChIKey: PPPNOJXLJMYITH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid
• IUPAC传统名: (2S)-2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164272232
• PubChem CID: 8016015

理论计算性质

• Acid pKa: 3.3135436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61311257
• LogD (pH = 7.4): -0.6400883
• Log P: 2.7831087
• 摩尔折射率: 104.3741 cm^3
• 极化性: 39.91523 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds