N-{3-methyl-4-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 405438
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c(ncc1)c1nc(ccc1)C)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)n1ccnc1c1cccc(n1)C
• InChI: InChI=1S/C18H18N4O/c1-12-11-15(21-14(3)23)7-8-17(12)22-10-9-19-18(22)16-6-4-5-13(2)20-16/h4-11H,1-3H3,(H,21,23)
• InChIKey: HVYUONPSWGOCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-4-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-{3-methyl-4-[2-(6-methylpyridin-2-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-{3-methyl-4-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.13
• LOG S: -4.11
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 111.0748 cm^3
• 极化性: 35.21611 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.832127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8108213
• LogD (pH = 7.4): 2.8118472
• Log P: 2.8118603