2-methoxy-2-methyl-N-[(2,4,5-trifluorophenyl)methyl]propanamide

• ChemBase编号: 581111
• 分子式: C12H14F3NO2
• 平均质量: 261.2402696
• 单一同位素质量: 261.09766335
• SMILES: c1(c(cc(c(c1)F)F)F)CNC(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)NCc1cc(F)c(cc1F)F)(C)C
• InChI: InChI=1S/C12H14F3NO2/c1-12(2,18-3)11(17)16-6-7-4-9(14)10(15)5-8(7)13/h4-5H,6H2,1-3H3,(H,16,17)
• InChIKey: FFJYRWCNTQIMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-N-[(2,4,5-trifluorophenyl)methyl]propanamide
• IUPAC传统名: 2-methoxy-2-methyl-N-[(2,4,5-trifluorophenyl)methyl]propanamide
• 别名: 2-methoxy-2-methyl-N-(2,4,5-trifluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.512446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.173375
• LogD (pH = 7.4): 2.1733456
• Log P: 2.1733754
• 摩尔折射率: 60.285 cm^3
• 极化性: 22.525454 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.35
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4