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

• ChemBase编号: 495398
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(nc([nH]1)CNC(=O)C1CCOCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C22H24N4O2/c1-15-5-7-16(8-6-15)20-21(18-4-2-3-11-23-18)26-19(25-20)14-24-22(27)17-9-12-28-13-10-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,24,27)(H,25,26)
• InChIKey: DTCYKHPTMIVTER-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}oxane-4-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.083892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5477622
• LogD (pH = 7.4): 2.5750258
• Log P: 2.5754645
• 摩尔折射率: 107.2979 cm^3
• 极化性: 44.00498 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: 2.71
• LOG S: -4.26
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5