N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 706882
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: n1c(noc1CN(C(=O)c1c(C(F)(F)F)cccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccccc1C(F)(F)F)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H13F3N4O2/c1-24(16(25)12-4-2-3-5-13(12)17(18,19)20)10-14-22-15(23-26-14)11-6-8-21-9-7-11/h2-9H,10H2,1H3
• InChIKey: OXCSYBIMGNRULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9340568
• LogD (pH = 7.4): 2.934599
• Log P: 2.9346058
• 摩尔折射率: 98.7134 cm^3
• 极化性: 32.095097 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.85
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5