2-(2-fluorophenoxymethyl)-N-methyl-N-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 512493
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c1(C(=O)N(C(C)C)C)nc(oc1)COc1c(F)cccc1
• Canonical SMILES: CC(N(C(=O)c1coc(n1)COc1ccccc1F)C)C
• InChI: InChI=1S/C15H17FN2O3/c1-10(2)18(3)15(19)12-8-21-14(17-12)9-20-13-7-5-4-6-11(13)16/h4-8,10H,9H2,1-3H3
• InChIKey: UDMQXIRNFLNWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-methyl-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-isopropyl-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-isopropyl-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): 2.155033
• LogD (pH = 7.4): 2.155033
• Log P: 2.155033
• 摩尔折射率: 75.0538 cm^3
• 极化性: 28.369762 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.01
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4