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

• ChemBase编号: 530130
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: n1c(noc1CN(Cc1ccc(C(F)(F)F)cc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O/c1-24(10-12-5-7-13(8-6-12)17(18,19)20)11-15-22-16(23-25-15)14-4-2-3-9-21-14/h2-9H,10-11H2,1H3
• InChIKey: KWMHIUBGEIJLDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6612232
• LogD (pH = 7.4): 3.902279
• Log P: 4.0048537
• 摩尔折射率: 98.0123 cm^3
• 极化性: 32.50941 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.27
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5