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

• ChemBase编号: 361014
• 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)[C@@H]1OCCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@H]1CCCO1
• InChI: InChI=1S/C20H19FN4O2/c21-14-6-3-5-13(11-14)18-19(15-7-1-2-9-22-15)25-17(24-18)12-23-20(26)16-8-4-10-27-16/h1-3,5-7,9,11,16H,4,8,10,12H2,(H,23,26)(H,24,25)/t16-/m1/s1
• InChIKey: NQLWNENDLZHLBU-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.897052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2002103
• LogD (pH = 7.4): 2.2268975
• Log P: 2.2273715
• 摩尔折射率: 97.4621 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: 1.96
• LOG S: -3.54
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5