3-methoxy-2,2-dimethyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 656956
• 分子式: C15H20F3NO2
• 平均质量: 303.3200096
• 单一同位素质量: 303.14461355
• SMILES: C(c1c(C(NC(=O)C(COC)(C)C)C)cccc1)(F)(F)F
• Canonical SMILES: COCC(C(=O)NC(c1ccccc1C(F)(F)F)C)(C)C
• InChI: InChI=1S/C15H20F3NO2/c1-10(19-13(20)14(2,3)9-21-4)11-7-5-6-8-12(11)15(16,17)18/h5-8,10H,9H2,1-4H3,(H,19,20)
• InChIKey: AFSQEHGIMLREQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2,2-dimethyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-methoxy-2,2-dimethyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-methoxy-2,2-dimethyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.765665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.374176
• LogD (pH = 7.4): 3.374176
• Log P: 3.374176
• 摩尔折射率: 74.596 cm^3
• 极化性: 28.04399 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.44
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6