N-{3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 377924
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C18H18N4O/c1-3-14-7-8-17(20-12-14)18-19-9-10-22(18)16-6-4-5-15(11-16)21-13(2)23/h4-12H,3H2,1-2H3,(H,21,23)
• InChIKey: IQSWOCHODMFNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-{3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.188296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1239889
• LogD (pH = 7.4): 3.1250453
• Log P: 3.125059
• 摩尔折射率: 111.0843 cm^3
• 极化性: 35.295708 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4