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

• ChemBase编号: 822390
• 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)NCCc1nccnc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCCc1cnccn1
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-2-1-3-14(8-12)27-11-16-25-15(10-28-16)17(26)24-5-4-13-9-22-6-7-23-13/h1-3,6-10H,4-5,11H2,(H,24,26)
• InChIKey: XJJOTYDCNYSQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5007291
• LogD (pH = 7.4): 1.5007275
• Log P: 1.5007336
• 摩尔折射率: 91.223 cm^3
• 极化性: 34.01588 Å^3
• 极化表面积: 90.14 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: 2.09
• LOG S: -5.05
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7