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

• ChemBase编号: 643226
• 分子式: C17H18ClFN2O3
• 平均质量: 352.7878232
• 单一同位素质量: 352.09899835
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)CC(=C)C
• InChI: InChI=1S/C17H18ClFN2O3/c1-4-21(8-11(2)3)17(22)14-9-24-16(20-14)10-23-15-6-5-12(19)7-13(15)18/h5-7,9H,2,4,8,10H2,1,3H3
• InChIKey: OEHXWZXHFPVHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)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): 3.3171139
• LogD (pH = 7.4): 3.3171139
• Log P: 3.3171139
• 摩尔折射率: 88.8845 cm^3
• 极化性: 33.728683 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: 2.89
• LOG S: -3.8
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6