N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(4-fluorophenoxy)acetamide

• ChemBase编号: 762870
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)COc1ccc(F)cc1
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)COc1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O3/c1-10-7-11(2)18(15(20)8-10)17-14(19)9-21-13-5-3-12(16)4-6-13/h3-8H,9H2,1-2H3,(H,17,19)
• InChIKey: PWAZLQDNGKEMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(4-fluorophenoxy)acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(4-fluorophenoxy)acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-(4-fluorophenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 8.874613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5322896
• LogD (pH = 7.4): 1.5197878
• Log P: 1.532452
• 摩尔折射率: 77.1908 cm^3
• 极化性: 28.5026 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.89
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4