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

• ChemBase编号: 396316
• 分子式: C15H15F3N2O4
• 平均质量: 344.2858096
• 单一同位素质量: 344.09839163
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H15F3N2O4/c1-9-3-4-11(12(5-9)22-2)23-7-13-20-10(6-24-13)14(21)19-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H,19,21)
• InChIKey: FRXRQJKJVIAFLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.104831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3261185
• LogD (pH = 7.4): 2.3261108
• Log P: 2.3261185
• 摩尔折射率: 77.7278 cm^3
• 极化性: 28.7702 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.6
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5