N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 493860
• 分子式: C18H16F3N3O4
• 平均质量: 395.3325496
• 单一同位素质量: 395.10929067
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O4/c1-2-12-7-14(28-24-12)8-22-17(25)15-9-27-16(23-15)10-26-13-5-3-4-11(6-13)18(19,20)21/h3-7,9H,2,8,10H2,1H3,(H,22,25)
• InChIKey: HYAONMRKWKXTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.922512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.734043
• LogD (pH = 7.4): 2.7340348
• Log P: 2.7340462
• 摩尔折射率: 91.8975 cm^3
• 极化性: 33.635853 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.59
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6