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

• ChemBase编号: 717300
• 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(c(c(cc1)F)F)F
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1F)F)F)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H14F3N3O2/c1-2-21(7-11-19-14(23-20-11)8-3-4-8)15(22)9-5-6-10(16)13(18)12(9)17/h5-6,8H,2-4,7H2,1H3
• InChIKey: SBZRXERGWOKULV-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-2,3,4-trifluorobenzamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,3,4-trifluorobenzamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,3,4-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: 27.467237 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: 1.79
• LOG S: -3.78
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4