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

• ChemBase编号: 707016
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NC(c1ccncn1)C
• InChI: InChI=1S/C18H15F3N4O3/c1-11(14-5-6-22-10-23-14)24-17(26)15-8-28-16(25-15)9-27-13-4-2-3-12(7-13)18(19,20)21/h2-8,10-11H,9H2,1H3,(H,24,26)
• InChIKey: SQHKNJBMGPNHCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.166546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3442972
• LogD (pH = 7.4): 2.3443127
• Log P: 2.3443196
• 摩尔折射率: 91.9956 cm^3
• 极化性: 34.017456 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.96
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6