5-(2,4-difluorophenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 537925
• 分子式: C16H16F2N2O3
• 平均质量: 322.3066464
• 单一同位素质量: 322.11289882
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C16H16F2N2O3/c1-10(2)8-20(3)16(21)14-7-12(23-19-14)9-22-15-5-4-11(17)6-13(15)18/h4-7H,1,8-9H2,2-3H3
• InChIKey: AYRNBVRXFJPMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.768452
• LogD (pH = 7.4): 2.768452
• Log P: 2.768452
• 摩尔折射率: 80.8306 cm^3
• 极化性: 29.718307 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.75
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6