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

• ChemBase编号: 627549
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1F)F)CC(=C)C
• InChI: InChI=1S/C17H18F2N2O3/c1-4-21(8-11(2)3)17(22)13-9-24-15(20-13)10-23-14-7-5-6-12(18)16(14)19/h5-7,9H,2,4,8,10H2,1,3H3
• InChIKey: PLCNHSVFWGUTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-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): 2.855771
• LogD (pH = 7.4): 2.855771
• Log P: 2.855771
• 摩尔折射率: 84.2961 cm^3
• 极化性: 31.531937 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.28
• LOG S: -3.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6