2-methoxy-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 856068
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: N(C(=O)C(OC)(C)C)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: COC(C(=O)NC(C(F)(F)F)c1cccnc1)(C)C
• InChI: InChI=1S/C12H15F3N2O2/c1-11(2,19-3)10(18)17-9(12(13,14)15)8-5-4-6-16-7-8/h4-7,9H,1-3H3,(H,17,18)
• InChIKey: JTCNVIGVKQSZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 2-methoxy-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 2-methoxy-2-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.91303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4812138
• LogD (pH = 7.4): 1.5299647
• Log P: 1.5424603
• 摩尔折射率: 62.5992 cm^3
• 极化性: 23.62473 Å^3
• 极化表面积: 51.22 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: 1.07
• LOG S: -0.83
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5