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

• ChemBase编号: 775074
• 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)NCCc1ncccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCCc1ccccn1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)13-4-3-6-15(10-13)27-12-17-25-16(11-28-17)18(26)24-9-7-14-5-1-2-8-23-14/h1-6,8,10-11H,7,9,12H2,(H,24,26)
• InChIKey: ZPCIPADADLAAFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6744092
• LogD (pH = 7.4): 2.7178154
• Log P: 2.718406
• 摩尔折射率: 93.3799 cm^3
• 极化性: 34.82806 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.75
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7