5-(3,4-difluorophenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 337520
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C16H18F2N2O3/c1-10(2)8-20(3)16(21)15-7-12(23-19-15)9-22-11-4-5-13(17)14(18)6-11/h4-7,10H,8-9H2,1-3H3
• InChIKey: ZSMCFYUSNBHVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-isobutyl-N-methylisoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.78

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0381439
• LogD (pH = 7.4): 3.0381439
• Log P: 3.0381439
• 摩尔折射率: 81.1301 cm^3
• 极化性: 29.967905 Å^3
• 极化表面积: 55.57 Å^2