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

• ChemBase编号: 517696
• 分子式: C19H16FN5O3
• 平均质量: 381.3604432
• 单一同位素质量: 381.12371762
• SMILES: c1(c(nc([nH]1)CNC(=O)C1NC(=O)OC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H16FN5O3/c20-12-5-3-4-11(8-12)16-17(13-6-1-2-7-21-13)25-15(24-16)9-22-18(26)14-10-28-19(27)23-14/h1-8,14H,9-10H2,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: KVRYPSBFHPFJDO-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}-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.825554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3110164
• LogD (pH = 7.4): 1.3376827
• Log P: 1.3381785
• 摩尔折射率: 95.9258 cm^3
• 极化性: 39.391895 Å^3
• 极化表面积: 109.0 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: 1.78
• LOG S: -3.5
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5