N-tert-butyl-2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 771798
• 分子式: C15H16ClFN2O3
• 平均质量: 326.7505432
• 单一同位素质量: 326.08334828
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C15H16ClFN2O3/c1-15(2,3)19-14(20)11-7-22-13(18-11)8-21-12-5-4-9(17)6-10(12)16/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: MPRZEGUEZNPMTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8159783
• LogD (pH = 7.4): 2.8159752
• Log P: 2.8159785
• 摩尔折射率: 79.6001 cm^3
• 极化性: 30.334068 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: 3.37
• LOG S: -4.75
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5