methyl (2S)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 226134
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4S/c1-19-14-7-5-4-6-11(14)12(10-15(19)20)16(21)18-13(8-9-24-3)17(22)23-2/h4-7,10,13H,8-9H2,1-3H3,(H,18,21)/t13-/m0/s1
• InChIKey: JFOAOAYFKZGYBL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[(1-methyl-2-oxoquinolin-4-yl)formamido]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164282044
• PubChem CID: 71692107

理论计算性质

• Acid pKa: 12.308292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2130916
• LogD (pH = 7.4): 1.2130942
• Log P: 1.213099
• 摩尔折射率: 93.5495 cm^3
• 极化性: 35.937786 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 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