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

• ChemBase编号: 353796
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CC2)CC)c(cc(c(c1)F)F)F
• Canonical SMILES: CCN(C(=O)c1cc(F)c(cc1F)F)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H14F3N3O2/c1-2-21(7-13-19-14(23-20-13)8-3-4-8)15(22)9-5-11(17)12(18)6-10(9)16/h5-6,8H,2-4,7H2,1H3
• InChIKey: CJYDXUARLLSPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9526029
• LogD (pH = 7.4): 2.9526029
• Log P: 2.9526029
• 摩尔折射率: 76.9069 cm^3
• 极化性: 27.469608 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: -3.78
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4