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

• ChemBase编号: 648343
• 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)NCCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCCc1ccncc1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)14-2-1-3-15(10-14)27-12-17-25-16(11-28-17)18(26)24-9-6-13-4-7-23-8-5-13/h1-5,7-8,10-11H,6,9,12H2,(H,24,26)
• InChIKey: ISKLYBLICAUZFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.213653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5722876
• LogD (pH = 7.4): 2.6868405
• Log P: 2.6885827
• 摩尔折射率: 93.9577 cm^3
• 极化性: 34.827457 Å^3

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.51