3-(2-methoxyethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 866208
• 分子式: C15H14F3N5O2
• 平均质量: 353.2991696
• 单一同位素质量: 353.10995937
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5O2/c1-24-6-5-13-19-14(25-21-13)12-9-23(22-20-12)8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7,9H,5-6,8H2,1H3
• InChIKey: IUWRQPHFWBRIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1488354
• LogD (pH = 7.4): 3.1488354
• Log P: 3.1488354
• 摩尔折射率: 105.0276 cm^3
• 极化性: 30.425447 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.24
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7