N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 603375
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c1(C(=O)NC(Cc2ccc(F)cc2)(C)C)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)CC(NC(=O)c1ncoc1C)(C)C
• InChI: InChI=1S/C15H17FN2O2/c1-10-13(17-9-20-10)14(19)18-15(2,3)8-11-4-6-12(16)7-5-11/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: CBXPBUWEUYJACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.427853
• LogD (pH = 7.4): 2.427853
• Log P: 2.427853
• 摩尔折射率: 74.1612 cm^3
• 极化性: 27.57879 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.91
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4