N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 634754
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c(=O)cccc1)CC(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C17H16N4O2/c22-16(12-20-9-4-3-7-17(20)23)19-11-14-5-1-2-6-15(14)21-10-8-18-13-21/h1-10,13H,11-12H2,(H,19,22)
• InChIKey: JXZWAVVCPUJUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.169358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14807662
• LogD (pH = 7.4): 0.5905191
• Log P: 0.6228923
• 摩尔折射率: 98.3065 cm^3
• 极化性: 33.347244 Å^3
• 极化表面积: 67.23 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: 0.36
• LOG S: -1.76
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5