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

• ChemBase编号: 456173
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(c(nc([nH]1)CNC(=O)Cc1ccc(cc1)O)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C24H22N4O2/c1-16-5-9-18(10-6-16)23-24(20-4-2-3-13-25-20)28-21(27-23)15-26-22(30)14-17-7-11-19(29)12-8-17/h2-13,29H,14-15H2,1H3,(H,26,30)(H,27,28)
• InChIKey: QYWLHJRETWCUAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.486227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6574874
• LogD (pH = 7.4): 3.6813576
• Log P: 3.6852334
• 摩尔折射率: 115.25 cm^3
• 极化性: 46.897438 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.5
• LOG S: -4.51
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6