2-(5-fluoro-2-methylphenyl)-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 834674
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(onc1C(C)C)C(NC(=O)Cc1c(ccc(c1)F)C)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H20FN3O2/c1-9(2)15-19-16(22-20-15)11(4)18-14(21)8-12-7-13(17)6-5-10(12)3/h5-7,9,11H,8H2,1-4H3,(H,18,21)
• InChIKey: MOGOFRSMOZWYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.724797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.644515
• LogD (pH = 7.4): 3.6444967
• Log P: 3.6445153
• 摩尔折射率: 82.2175 cm^3
• 极化性: 30.525877 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.07
• LOG S: -3.19
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5