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

• ChemBase编号: 664139
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(n(Cc2nc(no2)CSC)ccn1)c1c(C)cccc1
• Canonical SMILES: CSCc1noc(n1)Cn1ccnc1c1ccccc1C
• InChI: InChI=1S/C15H16N4OS/c1-11-5-3-4-6-12(11)15-16-7-8-19(15)9-14-17-13(10-21-2)18-20-14/h3-8H,9-10H2,1-2H3
• InChIKey: JHSBTGKQCLRGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-methylphenyl)-1H-imidazol-1-yl]methyl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(2-methylphenyl)imidazol-1-yl]methyl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-{[2-(2-methylphenyl)-1H-imidazol-1-yl]methyl}-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7872128
• LogD (pH = 7.4): 3.3608015
• Log P: 3.3803983
• 摩尔折射率: 95.7126 cm^3
• 极化性: 32.375546 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.35
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5