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

• ChemBase编号: 471894
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C15H17N5O2/c1-11-5-3-4-6-12(11)9-20-10-13(17-19-20)15-16-14(18-22-15)7-8-21-2/h3-6,10H,7-9H2,1-2H3
• InChIKey: DBVWSLPCICFLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-{1-[(2-methylphenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-[1-(2-methylbenzyl)-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): 2.7703185
• LogD (pH = 7.4): 2.7703185
• Log P: 2.7703185
• 摩尔折射率: 104.0951 cm^3
• 极化性: 30.950254 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.75
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6