N-(1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 526786
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c1-11(25)22-13-5-6-24(8-13)17(26)15-9-28-16(23-15)10-27-14-4-2-3-12(7-14)18(19,20)21/h2-4,7,9,13H,5-6,8,10H2,1H3,(H,22,25)
• InChIKey: WYWQCNXKRMRTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• 别名: N-{1-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.431459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0868614
• LogD (pH = 7.4): 1.0868614
• Log P: 1.0868614
• 摩尔折射率: 91.6039 cm^3
• 极化性: 34.132206 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -3.0
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5