2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 825297
• 分子式: C16H17FN2O6S
• 平均质量: 384.3793832
• 单一同位素质量: 384.07913549
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2nc(oc2)COc2cc(F)ccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C16H17FN2O6S/c1-19(13-8-26(22,23)9-14(13)20)16(21)12-6-25-15(18-12)7-24-11-4-2-3-10(17)5-11/h2-6,13-14,20H,7-9H2,1H3/t13-,14-/m1/s1
• InChIKey: JDFBBAZJUBYSAT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5285609
• LogD (pH = 7.4): -0.5285611
• Log P: -0.5285609
• 摩尔折射率: 87.1209 cm^3
• 极化性: 34.48617 Å^3
• 极化表面积: 109.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.64
• 极化表面积: 109.94 Å^2
• 可自由旋转的化学键: 5