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

• ChemBase编号: 645132
• 分子式: C15H12FN3O4
• 平均质量: 317.2718832
• 单一同位素质量: 317.0811841
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1nocc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1nocc1
• InChI: InChI=1S/C15H12FN3O4/c16-10-2-1-3-12(6-10)21-9-14-18-13(8-22-14)15(20)17-7-11-4-5-23-19-11/h1-6,8H,7,9H2,(H,17,20)
• InChIKey: IJSBOYXLTMCJOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.962322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3284643
• LogD (pH = 7.4): 1.328454
• Log P: 1.3284645
• 摩尔折射率: 76.5221 cm^3
• 极化性: 28.548647 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.5
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6