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

• ChemBase编号: 490484
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(C(=O)N(C(C(C)C)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CC(C(N(C(=O)c1coc(n1)COc1cccc(c1)F)C)C)C
• InChI: InChI=1S/C17H21FN2O3/c1-11(2)12(3)20(4)17(21)15-9-23-16(19-15)10-22-14-7-5-6-13(18)8-14/h5-9,11-12H,10H2,1-4H3
• InChIKey: LWBUJODMUWYEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
• 别名: N-(1,2-dimethylpropyl)-2-[(3-fluorophenoxy)methyl]-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): 3.0425284
• LogD (pH = 7.4): 3.0425284
• Log P: 3.0425284
• 摩尔折射率: 84.0494 cm^3
• 极化性: 32.025387 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: 1.49
• LOG S: -2.81
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6