N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase编号: 381235
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(C(NC(=O)C(=O)c2cnccc2)c2ccccc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)NC(c1nccn1C)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C18H16N4O2/c1-22-11-10-20-17(22)15(13-6-3-2-4-7-13)21-18(24)16(23)14-8-5-9-19-12-14/h2-12,15H,1H3,(H,21,24)
• InChIKey: UESHULQDEULYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)(phenyl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-2-oxo-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.227793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0740925
• LogD (pH = 7.4): 1.5169033
• Log P: 1.5288235
• 摩尔折射率: 88.9667 cm^3
• 极化性: 33.971394 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5