5-(2,4-difluorophenoxymethyl)-N-(pentan-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 504468
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc(cc1F)F)CC
• InChI: InChI=1S/C16H18F2N2O3/c1-3-11(4-2)19-16(21)14-8-12(23-20-14)9-22-15-6-5-10(17)7-13(15)18/h5-8,11H,3-4,9H2,1-2H3,(H,19,21)
• InChIKey: RKBUKNRZQMHIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(pentan-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(pentan-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(1-ethylpropyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.302053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3885925
• LogD (pH = 7.4): 3.3885877
• Log P: 3.3885925
• 摩尔折射率: 80.7046 cm^3
• 极化性: 29.970297 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7