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

• ChemBase编号: 455048
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C13H12F3N3O2/c1-2-9-10(18-7-21-9)12(20)19-11(13(14,15)16)8-5-3-4-6-17-8/h3-7,11H,2H2,1H3,(H,19,20)
• InChIKey: OTULZEFZMHXZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.223129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8437971
• LogD (pH = 7.4): 1.7991558
• Log P: 1.8527128
• 摩尔折射率: 67.1731 cm^3
• 极化性: 24.643707 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.47
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5