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

• ChemBase编号: 678377
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C17H19F3N2O2/c1-11(2)8-13-9-15(24-21-13)16(23)22(3)10-12-6-4-5-7-14(12)17(18,19)20/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: GDYUPACHBYKJKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7215993
• LogD (pH = 7.4): 3.7216
• Log P: 3.7216
• 摩尔折射率: 85.2036 cm^3
• 极化性: 30.85333 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6