2-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase编号: 822027
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(nc([nH]1)CNC(=O)CO)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: OCC(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C18H18N4O2/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-19-14)22-15(21-17)10-20-16(24)11-23/h2-9,23H,10-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: MMFNOHNKMHCKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• 别名: 2-hydroxy-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 90.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.078993
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3095096
• LogD (pH = 7.4): 1.3367711
• Log P: 1.3372107
• 摩尔折射率: 90.2494 cm^3
• 极化性: 37.284286 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5