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

• ChemBase编号: 448943
• 分子式: C13H11F3N2O3
• 平均质量: 300.2332496
• 单一同位素质量: 300.07217688
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3/c14-13(15,16)8-17-12(19)10-6-21-11(18-10)7-20-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,19)
• InChIKey: IYJWCMQHTQYZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(phenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-(phenoxymethyl)-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): 1.9703684
• LogD (pH = 7.4): 1.9703609
• Log P: 1.9703684
• 摩尔折射率: 66.2234 cm^3
• 极化性: 24.476917 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: 2.61
• LOG S: -4.08
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5