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

• ChemBase编号: 630989
• 分子式: C13H10F4N2O3
• 平均质量: 318.2237128
• 单一同位素质量: 318.06275507
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H10F4N2O3/c14-8-2-1-3-9(4-8)21-6-11-19-10(5-22-11)12(20)18-7-13(15,16)17/h1-5H,6-7H2,(H,18,20)
• InChIKey: IHAGSYRMAFUAGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.104835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1130702
• LogD (pH = 7.4): 2.1130629
• Log P: 2.1130702
• 摩尔折射率: 66.4398 cm^3
• 极化性: 24.366688 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.45
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5