N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-fluorobenzamide

• ChemBase编号: 778653
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1F)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H18FN3O2/c1-2-20(16(21)12-8-3-4-9-13(12)17)10-14-18-15(22-19-14)11-6-5-7-11/h3-4,8-9,11H,2,5-7,10H2,1H3
• InChIKey: JZYJXGDPSVJNIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0789006
• LogD (pH = 7.4): 3.0789008
• Log P: 3.0789008
• 摩尔折射率: 81.0751 cm^3
• 极化性: 29.683102 Å^3

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.54