N-ethyl-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 439672
• 分子式: C20H18F3N3O3
• 平均质量: 405.3704296
• 单一同位素质量: 405.13002611
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C20H18F3N3O3/c1-2-26(11-14-6-8-24-9-7-14)19(27)17-12-29-18(25-17)13-28-16-5-3-4-15(10-16)20(21,22)23/h3-10,12H,2,11,13H2,1H3
• InChIKey: UNSYWZPLHGDZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8708048
• LogD (pH = 7.4): 2.9787858
• Log P: 2.9804053
• 摩尔折射率: 98.848 cm^3
• 极化性: 36.639698 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6