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

• ChemBase编号: 592742
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1CCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC1CCC1
• InChI: InChI=1S/C15H15FN2O3/c16-10-3-1-6-12(7-10)20-9-14-18-13(8-21-14)15(19)17-11-4-2-5-11/h1,3,6-8,11H,2,4-5,9H2,(H,17,19)
• InChIKey: RSONDYZAXPNFNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0681074
• LogD (pH = 7.4): 2.0681028
• Log P: 2.0681074
• 摩尔折射率: 72.8019 cm^3
• 极化性: 27.660864 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5