N-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide

• ChemBase编号: 412807
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)C(c1ccc(cc1)F)O
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C(c1ccc(cc1)F)O)C
• InChI: InChI=1S/C17H19FN2O2/c1-3-12-4-9-15(19-10-12)11-20(2)17(22)16(21)13-5-7-14(18)8-6-13/h4-10,16,21H,3,11H2,1-2H3
• InChIKey: ZDZFZYDUJLNIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.4137125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.176348
• LogD (pH = 7.4): 2.2245522
• Log P: 2.2252097
• 摩尔折射率: 82.1115 cm^3
• 极化性: 31.481339 Å^3
• 极化表面积: 53.43 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: 1.84
• LOG S: -1.68
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5