N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-methylpropanamide

• ChemBase编号: 697292
• 分子式: C16H16F2N2O3
• 平均质量: 322.3066464
• 单一同位素质量: 322.11289882
• SMILES: c1(c(CNC(=O)C(O)(C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)C(O)(C)C
• InChI: InChI=1S/C16H16F2N2O3/c1-16(2,22)15(21)20-9-10-4-3-7-19-14(10)23-13-6-5-11(17)8-12(13)18/h3-8,22H,9H2,1-2H3,(H,20,21)
• InChIKey: JCFYGKXHTWQREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-methylpropanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-methylpropanamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.898867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.264564
• LogD (pH = 7.4): 2.2646062
• Log P: 2.264619
• 摩尔折射率: 79.7148 cm^3
• 极化性: 30.242867 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.05
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5