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

• ChemBase编号: 515996
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncoc1C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C20H16FN5O2/c1-12-17(24-11-28-12)20(27)23-10-16-25-18(13-5-4-6-14(21)9-13)19(26-16)15-7-2-3-8-22-15/h2-9,11H,10H2,1H3,(H,23,27)(H,25,26)
• InChIKey: VGXVCKOYTHNKLM-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}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.915411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1380672
• LogD (pH = 7.4): 2.1647482
• Log P: 2.1652167
• 摩尔折射率: 99.88 cm^3
• 极化性: 39.813385 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5