2-(4-fluorophenyl)-2-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 360863
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: n1(c(=O)cccc1)CCCNC(=O)C(c1ccc(cc1)F)O
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCCCn1ccccc1=O
• InChI: InChI=1S/C16H17FN2O3/c17-13-7-5-12(6-8-13)15(21)16(22)18-9-3-11-19-10-2-1-4-14(19)20/h1-2,4-8,10,15,21H,3,9,11H2,(H,18,22)
• InChIKey: MFIAPUUPHLMCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-[3-(2-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-[3-(2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.418647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5842437
• LogD (pH = 7.4): 0.58423966
• Log P: 0.5842438
• 摩尔折射率: 81.4775 cm^3
• 极化性: 30.27174 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.86
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6