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

• ChemBase编号: 219829
• 分子式: C22H23NO5S
• 平均质量: 413.48672
• 单一同位素质量: 413.12969384
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)N[C@@H](CCSC)CO)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)CO
• InChI: InChI=1S/C22H23NO5S/c1-29-10-9-17(13-24)23-21(25)14-27-18-8-7-16-11-19(15-5-3-2-4-6-15)22(26)28-20(16)12-18/h2-8,11-12,17,24H,9-10,13-14H2,1H3,(H,23,25)/t17-/m0/s1
• InChIKey: SDMJBHRFQZHVJE-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-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(2-oxo-3-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275739
• PubChem CID: 17571714

理论计算性质

• Acid pKa: 13.177536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5663943
• LogD (pH = 7.4): 2.5663936
• Log P: 2.5663943
• 摩尔折射率: 113.0672 cm^3
• 极化性: 43.818077 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