5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 847452
• 分子式: C15H18ClN3O4S
• 平均质量: 371.83912
• 单一同位素质量: 371.07065475
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1noc(c1)COc1cncc(c1)Cl)CO
• InChI: InChI=1S/C15H18ClN3O4S/c1-24-3-2-11(8-20)18-15(21)14-5-13(23-19-14)9-22-12-4-10(16)6-17-7-12/h4-7,11,20H,2-3,8-9H2,1H3,(H,18,21)/t11-/m0/s1
• InChIKey: TYUSFCKGIJOGKR-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.27419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0480394
• LogD (pH = 7.4): 1.0490168
• Log P: 1.0490345
• 摩尔折射率: 92.5041 cm^3
• 极化性: 35.286182 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -4.15
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8