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

• ChemBase编号: 535363
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C15H14F2N2O3/c1-9(2)7-18-15(20)13-6-11(22-19-13)8-21-14-4-3-10(16)5-12(14)17/h3-6H,1,7-8H2,2H3,(H,18,20)
• InChIKey: KLVNJGRMXBCFRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5447757
• LogD (pH = 7.4): 2.5447695
• Log P: 2.544776
• 摩尔折射率: 75.9339 cm^3
• 极化性: 27.90146 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.78
• LOG S: -4.82
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6