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

• ChemBase编号: 577942
• 分子式: C17H14F3N3O3S
• 平均质量: 397.3715696
• 单一同位素质量: 397.07079698
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(c1nccs1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NC(c1nccs1)C
• InChI: InChI=1S/C17H14F3N3O3S/c1-10(16-21-5-6-27-16)22-15(24)14-8-13(26-23-14)9-25-12-4-2-3-11(7-12)17(18,19)20/h2-8,10H,9H2,1H3,(H,22,24)
• InChIKey: HCFLLZSAZBCRPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.04415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1876369
• LogD (pH = 7.4): 3.1877952
• Log P: 3.187806
• 摩尔折射率: 91.672 cm^3
• 极化性: 33.669144 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: 3.08
• LOG S: -5.87
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6