(2R)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 205852
• 分子式: C20H25NO6S
• 平均质量: 407.4806
• 单一同位素质量: 407.14025853
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CSC)cc(c2)C
• InChI: InChI=1S/C20H25NO6S/c1-4-5-6-13-9-18(23)27-16-8-12(2)7-15(19(13)16)26-10-17(22)21-14(11-28-3)20(24)25/h7-9,14H,4-6,10-11H2,1-3H3,(H,21,22)(H,24,25)/t14-/m0/s1
• InChIKey: FVABWHFFOCRHJJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-{2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164261762
• PubChem CID: 1775136

理论计算性质

• Acid pKa: 3.15875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83329165
• LogD (pH = 7.4): -0.30318683
• Log P: 3.1492357
• 摩尔折射率: 106.8973 cm^3
• 极化性: 41.394604 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