2-(3-fluorophenoxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 637301
• 分子式: C16H17FN2O5
• 平均质量: 336.3149832
• 单一同位素质量: 336.11214987
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C16H17FN2O5/c1-19(13-7-22-8-14(13)20)16(21)12-6-24-15(18-12)9-23-11-4-2-3-10(17)5-11/h2-6,13-14,20H,7-9H2,1H3/t13-,14-/m0/s1
• InChIKey: MCJNVILRQLRKET-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59258187
• LogD (pH = 7.4): 0.5925817
• Log P: 0.59258187
• 摩尔折射率: 80.5936 cm^3
• 极化性: 30.916824 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.96
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5