1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 603248
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1C)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1nn(c(n1)C)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O/c1-9-14(8-20-11(3)17-10(2)19-20)18-15(21-9)12-6-4-5-7-13(12)16/h4-7H,8H2,1-3H3
• InChIKey: PONQVWCDOUNMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1,2,4-triazole
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.049459
• LogD (pH = 7.4): 3.0502968
• Log P: 3.0503075
• 摩尔折射率: 103.0565 cm^3
• 极化性: 31.052837 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.28
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3