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

• ChemBase编号: 644687
• 分子式: C17H17F3N2O5
• 平均质量: 386.3224896
• 单一同位素质量: 386.10895631
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H17F3N2O5/c1-22(13-7-25-8-14(13)23)16(24)12-6-27-15(21-12)9-26-11-4-2-3-10(5-11)17(18,19)20/h2-6,13-14,23H,7-9H2,1H3/t13-,14-/m0/s1
• InChIKey: VXHUGUIVKUWMEU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-2-{[3-(trifluoromethyl)phenoxy]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): 1.3277284
• LogD (pH = 7.4): 1.3277282
• Log P: 1.3277284
• 摩尔折射率: 86.3509 cm^3
• 极化性: 32.462814 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.15
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5