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

• ChemBase编号: 727842
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c(nc([nH]1)CNC(=O)C1COCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCOC1
• InChI: InChI=1S/C20H19FN4O2/c21-15-5-3-4-13(10-15)18-19(16-6-1-2-8-22-16)25-17(24-18)11-23-20(26)14-7-9-27-12-14/h1-6,8,10,14H,7,9,11-12H2,(H,23,26)(H,24,25)
• InChIKey: ICVUBXYSQNHWKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.911122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8889213
• LogD (pH = 7.4): 1.9156139
• Log P: 1.9160839
• 摩尔折射率: 97.7181 cm^3
• 极化性: 40.01069 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: 1.89
• LOG S: -3.48
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5