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

• ChemBase编号: 219230
• 分子式: C22H23NO5S
• 平均质量: 413.48672
• 单一同位素质量: 413.12969384
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](CCSC)CO)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1)CO
• InChI: InChI=1S/C22H23NO5S/c1-29-10-9-16(12-24)23-21(25)14-27-17-7-8-18-20(11-17)28-13-19(22(18)26)15-5-3-2-4-6-15/h2-8,11,13,16,24H,9-10,12,14H2,1H3,(H,23,25)/t16-/m0/s1
• InChIKey: XVDAUKODARXXQS-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275140
• PubChem CID: 16409144

理论计算性质

• Acid pKa: 13.08973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4525151
• LogD (pH = 7.4): 2.4525144
• Log P: 2.4525151
• 摩尔折射率: 112.8067 cm^3
• 极化性: 43.730843 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