N-(1-phenylcyclopropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 570324
• 分子式: C21H17F3N2O3
• 平均质量: 402.3664896
• 单一同位素质量: 402.11912707
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H17F3N2O3/c22-21(23,24)15-7-4-8-16(11-15)28-13-17-12-18(26-29-17)19(27)25-20(9-10-20)14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,25,27)
• InChIKey: NUWNCTGDGMDSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylcyclopropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-phenylcyclopropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1-phenylcyclopropyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.188518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.276415
• LogD (pH = 7.4): 4.276353
• Log P: 4.276416
• 摩尔折射率: 99.7435 cm^3
• 极化性: 36.770924 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.67
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6