N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 413761
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(nc([nH]1)CNC(=O)C1COCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCOC1
• InChI: InChI=1S/C21H22N4O2/c1-14-5-7-15(8-6-14)19-20(17-4-2-3-10-22-17)25-18(24-19)12-23-21(26)16-9-11-27-13-16/h2-8,10,16H,9,11-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: UANCCAJFQLDBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.083617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.259101
• LogD (pH = 7.4): 2.2863646
• Log P: 2.2868032
• 摩尔折射率: 102.5429 cm^3
• 极化性: 42.159023 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.33
• LOG S: -3.83
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5