2,2-difluoro-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 822253
• 分子式: C16H16F2N2O
• 平均质量: 290.3078464
• 单一同位素质量: 290.12306958
• SMILES: N(C(=O)C(F)(F)C)C(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: Cc1ccccc1C(c1ccncc1)NC(=O)C(F)(F)C
• InChI: InChI=1S/C16H16F2N2O/c1-11-5-3-4-6-13(11)14(12-7-9-19-10-8-12)20-15(21)16(2,17)18/h3-10,14H,1-2H3,(H,20,21)
• InChIKey: ASHQHEQWOSMHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 2,2-difluoro-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide
• 别名: 2,2-difluoro-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.9986377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7814827
• LogD (pH = 7.4): 2.8019118
• Log P: 2.8894808
• 摩尔折射率: 76.2846 cm^3
• 极化性: 28.776375 Å^3
• 极化表面积: 41.99 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: 2.36
• LOG S: -2.03
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4