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

• ChemBase编号: 784500
• 分子式: C19H19F3N4O3
• 平均质量: 408.3743696
• 单一同位素质量: 408.14092515
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C19H19F3N4O3/c1-3-26(10-13-8-23-25(2)9-13)18(27)16-11-29-17(24-16)12-28-15-6-4-5-14(7-15)19(20,21)22/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: GXJXWGXYBTZMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 2.6258576
• LogD (pH = 7.4): 2.6259367
• Log P: 2.625938
• 摩尔折射率: 109.9083 cm^3
• 极化性: 36.18616 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 2.33
• LOG S: -4.24
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6