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

• ChemBase编号: 733160
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCc1ncccc1C
• InChI: InChI=1S/C19H16F3N3O3/c1-12-4-3-7-23-15(12)9-24-18(26)16-10-28-17(25-16)11-27-14-6-2-5-13(8-14)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,24,26)
• InChIKey: RWOQJKSEEFJVPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.085791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9369068
• LogD (pH = 7.4): 2.9940236
• Log P: 2.9948146
• 摩尔折射率: 93.7217 cm^3
• 极化性: 34.756725 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.61
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6