2-(4-fluorophenoxy)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 574372
• 分子式: C13H14FN3O3
• 平均质量: 279.2669632
• 单一同位素质量: 279.10191954
• SMILES: n1c(noc1C)CN(C(=O)COc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C13H14FN3O3/c1-9-15-12(16-20-9)7-17(2)13(18)8-19-11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3
• InChIKey: IQFXVRMVKWFJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(4-fluorophenoxy)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.54393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3521903
• LogD (pH = 7.4): 1.3521903
• Log P: 1.3521903
• 摩尔折射率: 69.6179 cm^3
• 极化性: 25.85633 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5