N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 219137
• 分子式: C23H25NO5S
• 平均质量: 427.5133
• 单一同位素质量: 427.14534391
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](CCSC)CO)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C)CO
• InChI: InChI=1S/C23H25NO5S/c1-15-22(16-6-4-3-5-7-16)23(27)19-9-8-18(12-20(19)29-15)28-14-21(26)24-17(13-25)10-11-30-2/h3-9,12,17,25H,10-11,13-14H2,1-2H3,(H,24,26)/t17-/m0/s1
• InChIKey: CAMGXRNBUVOHLE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275047
• PubChem CID: 16409056

理论计算性质

• Acid pKa: 13.156006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.654588
• LogD (pH = 7.4): 2.6545873
• Log P: 2.654588
• 摩尔折射率: 118.6258 cm^3
• 极化性: 45.56921 Å^3
• 极化表面积: 84.86 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

• 分类: Derivatives & analogs of Natural Compounds