N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 219540
• 分子式: C22H23NO6S
• 平均质量: 429.48612
• 单一同位素质量: 429.12460846
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H](CCSC)CO)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)CO
• InChI: InChI=1S/C22H23NO6S/c1-30-8-7-15(12-24)23-21(27)13-28-16-9-17(25)22-18(26)11-19(29-20(22)10-16)14-5-3-2-4-6-14/h2-6,9-11,15,24-25H,7-8,12-13H2,1H3,(H,23,27)/t15-/m0/s1
• InChIKey: IXTZGBVDNFJDBE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275450
• PubChem CID: 16409441

理论计算性质

• Acid pKa: 8.548704
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4283817
• LogD (pH = 7.4): 2.3992236
• Log P: 2.4287667
• 摩尔折射率: 116.0186 cm^3
• 极化性: 44.35683 Å^3
• 极化表面积: 105.09 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