N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 373424
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1noc(c1)COc1ccc(nc1)C)CO
• InChI: InChI=1S/C16H21N3O4S/c1-11-3-4-13(8-17-11)22-10-14-7-15(19-23-14)16(21)18-12(9-20)5-6-24-2/h3-4,7-8,12,20H,5-6,9-10H2,1-2H3,(H,18,21)/t12-/m0/s1
• InChIKey: IHMKWAXFFOKVSP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.274191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36764768
• LogD (pH = 7.4): 0.57291794
• Log P: 0.57636
• 摩尔折射率: 92.2908 cm^3
• 极化性: 35.090584 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: 1.25
• LOG S: -4.17
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8