N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 792302
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(onc1CCNC(=O)c1c(C(F)(F)F)cccc1)C1CCCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)13-8-4-3-7-12(13)15(24)21-10-9-14-22-16(25-23-14)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,21,24)
• InChIKey: FSZMXDGCOLLORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.168704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8359022
• LogD (pH = 7.4): 3.8359025
• Log P: 3.8359025
• 摩尔折射率: 86.4875 cm^3
• 极化性: 31.166065 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.5
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6