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

• ChemBase编号: 405053
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C)C
• InChI: InChI=1S/C16H18F2N2O3/c1-10(2)7-20(3)16(21)12-8-23-14(19-12)9-22-13-6-4-5-11(17)15(13)18/h4-6,8,10H,7,9H2,1-3H3
• InChIKey: VWDBPQNBEAPCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7686553
• LogD (pH = 7.4): 2.7686553
• Log P: 2.7686553
• 摩尔折射率: 79.847 cm^3
• 极化性: 29.964334 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: 2.03
• LOG S: -2.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5