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

• ChemBase编号: 773108
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1nc(nc1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cnc(n1)C
• InChI: InChI=1S/C15H16N4OS/c1-10-14(8-19-9-16-11(2)18-19)17-15(20-10)12-4-6-13(21-3)7-5-12/h4-7,9H,8H2,1-3H3
• InChIKey: JBCBJFAKYMUIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• 别名: 3-methyl-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}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): 2.9056466
• LogD (pH = 7.4): 2.9058366
• Log P: 2.905839
• 摩尔折射率: 106.5699 cm^3
• 极化性: 32.273766 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: 2.61
• LOG S: -3.62
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4