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

• ChemBase编号: 674144
• 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)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCc1ccncc1C
• InChI: InChI=1S/C19H16F3N3O3/c1-12-8-23-6-5-13(12)9-24-18(26)16-10-28-17(25-16)11-27-15-4-2-3-14(7-15)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,24,26)
• InChIKey: HVDHKALIWRTZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.9133427
• 摩尔折射率: 94.2439 cm^3
• 极化性: 34.75573 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
• Acid pKa: 12.167075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.637606
• LogD (pH = 7.4): 2.9079757

Provided by Chembridge

• Log P: 3.37
• LOG S: -5.35
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1