2-(2-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 316057
• 分子式: C15H13FN4O3
• 平均质量: 316.2871232
• 单一同位素质量: 316.09716852
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCc1ncc[nH]1
• InChI: InChI=1S/C15H13FN4O3/c16-10-3-1-2-4-12(10)22-9-14-20-11(8-23-14)15(21)19-7-13-17-5-6-18-13/h1-6,8H,7,9H2,(H,17,18)(H,19,21)
• InChIKey: FYHSAEMYKNZCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.011964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20385912
• LogD (pH = 7.4): 0.8121143
• Log P: 0.83714366
• 摩尔折射率: 77.8841 cm^3
• 极化性: 29.319134 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.78
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6