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

• ChemBase编号: 478477
• 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(nc1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCc1ncn(n1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O/c1-3-14-17-9-20(19-14)8-13-10(2)21-15(18-13)11-6-4-5-7-12(11)16/h4-7,9H,3,8H2,1-2H3
• InChIKey: OBHMLFHNUZOHHK-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-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-1,2,4-triazole
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-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): 3.4612513
• LogD (pH = 7.4): 3.461409
• Log P: 3.4614112
• 摩尔折射率: 103.2427 cm^3
• 极化性: 31.130072 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.52
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4