N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 513857
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C16H21N3O4/c1-10(2)15(8-20)18-16(21)14-6-13(23-19-14)9-22-12-5-4-11(3)17-7-12/h4-7,10,15,20H,8-9H2,1-3H3,(H,18,21)/t15-/m1/s1
• InChIKey: CLYGPUCVZCITHE-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.271559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6037145
• LogD (pH = 7.4): 0.80898476
• Log P: 0.81242687
• 摩尔折射率: 84.1977 cm^3
• 极化性: 32.02562 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.9
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7