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

• ChemBase编号: 609848
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(nc([nH]1)CNC(=O)C1NCCOC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1NCCOC1
• InChI: InChI=1S/C20H20FN5O2/c21-14-5-3-4-13(10-14)18-19(15-6-1-2-7-22-15)26-17(25-18)11-24-20(27)16-12-28-9-8-23-16/h1-7,10,16,23H,8-9,11-12H2,(H,24,27)(H,25,26)
• InChIKey: SYOWQJIDWARFEB-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}morpholine-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}morpholine-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}morpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.904833
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.26429972
• LogD (pH = 7.4): 1.1345494
• Log P: 1.2856457
• 摩尔折射率: 100.6765 cm^3
• 极化性: 41.537346 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 1.2
• LOG S: -3.0
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5