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

• ChemBase编号: 410735
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(onc1CCN(C(=O)c1cc(c(cc1)F)C)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)C)F)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H20FN3O2/c1-10(2)15-18-14(19-22-15)7-8-20(4)16(21)12-5-6-13(17)11(3)9-12/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: PLWLRYBXAQRDEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4698987
• LogD (pH = 7.4): 3.469899
• Log P: 3.469899
• 摩尔折射率: 83.2683 cm^3
• 极化性: 30.322008 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.02
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5