(3S,4S)-3-hydroxy-4-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 538779
• 分子式: C15H15N3O4S2
• 平均质量: 365.4273
• 单一同位素质量: 365.05039798
• SMILES: c1(c2n([C@@H]3CS(=O)(=O)C[C@H]3O)ccn2)nc(oc1C)c1sccc1
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1nc(oc1C)c1cccs1
• InChI: InChI=1S/C15H15N3O4S2/c1-9-13(17-15(22-9)12-3-2-6-23-12)14-16-4-5-18(14)10-7-24(20,21)8-11(10)19/h2-6,10-11,19H,7-8H2,1H3/t10-,11-/m1/s1
• InChIKey: LVLUENHXQWRWND-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]imidazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-{2-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.543424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4447871
• LogD (pH = 7.4): 0.52114683
• Log P: 0.52223235
• 摩尔折射率: 107.7242 cm^3
• 极化性: 35.63503 Å^3
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -1.86
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 3