N-[2-(pyridin-3-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 614174
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NCCc1cccnc1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)14-4-1-5-15(9-14)27-12-16-10-17(25-28-16)18(26)24-8-6-13-3-2-7-23-11-13/h1-5,7,9-11H,6,8,12H2,(H,24,26)
• InChIKey: VUXDWXHEABZSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3-pyridinyl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8671799
• LogD (pH = 7.4): 2.9567592
• Log P: 2.9580712
• 摩尔折射率: 95.2408 cm^3
• 极化性: 34.831562 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: 3.06
• LOG S: -5.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7