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

• ChemBase编号: 652799
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1coc(n1)COc1ccc(cc1)F)C)C
• InChI: InChI=1S/C17H21FN2O3/c1-12(2)8-9-20(3)17(21)15-10-23-16(19-15)11-22-14-6-4-13(18)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: YIURTEWQACMUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-(3-methylbutyl)-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): 2.9925683
• LogD (pH = 7.4): 2.9925683
• Log P: 2.9925683
• 摩尔折射率: 84.3086 cm^3
• 极化性: 32.025234 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: 2.64
• LOG S: -2.7
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6