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

• ChemBase编号: 635659
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1ncn(n1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C14H13ClN4O/c1-9-13(7-19-8-16-10(2)18-19)17-14(20-9)11-5-3-4-6-12(11)15/h3-6,8H,7H2,1-2H3
• InChIKey: ONMRQVDIBSMAPL-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-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-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): 2.8122516
• LogD (pH = 7.4): 2.8124387
• Log P: 2.812441
• 摩尔折射率: 98.6158 cm^3
• 极化性: 29.29457 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: 1.94
• LOG S: -2.96
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3