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

• ChemBase编号: 528419
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: n1c(onc1CCNC(=O)c1cc(C(F)(F)F)ccc1)C1CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)12-6-2-5-11(9-12)14(23)20-8-7-13-21-15(24-22-13)10-3-1-4-10/h2,5-6,9-10H,1,3-4,7-8H2,(H,20,23)
• InChIKey: WOBMJUSJSBCGCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.415663
• LogD (pH = 7.4): 3.4156632
• Log P: 3.4156632
• 摩尔折射率: 81.8865 cm^3
• 极化性: 29.35769 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: 2.71
• LOG S: -3.99
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6