2-ethyl-4-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 430858
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(C(=O)NC(c2c(C(F)(F)F)cccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H17F3N2O2/c1-4-13-20-10(3)14(23-13)15(22)21-9(2)11-7-5-6-8-12(11)16(17,18)19/h5-9H,4H2,1-3H3,(H,21,22)
• InChIKey: HAKRUHTXHJHYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.974827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8833213
• LogD (pH = 7.4): 2.883322
• Log P: 2.883322
• 摩尔折射率: 79.2842 cm^3
• 极化性: 28.970001 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5