3-ethyl-5-({2-[2-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}methyl)-1,2-oxazole

• ChemBase编号: 790784
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1(n(Cc2onc(c2)CC)ccn1)c1c(SC)cccc1
• Canonical SMILES: CCc1noc(c1)Cn1ccnc1c1ccccc1SC
• InChI: InChI=1S/C16H17N3OS/c1-3-12-10-13(20-18-12)11-19-9-8-17-16(19)14-6-4-5-7-15(14)21-2/h4-10H,3,11H2,1-2H3
• InChIKey: MLCFOJJJDKZBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-({2-[2-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}methyl)-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-({2-[2-(methylsulfanyl)phenyl]imidazol-1-yl}methyl)-1,2-oxazole
• 别名: 3-ethyl-5-({2-[2-(methylthio)phenyl]-1H-imidazol-1-yl}methyl)isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0868626
• LogD (pH = 7.4): 3.558737
• Log P: 3.5723648
• 摩尔折射率: 96.9205 cm^3
• 极化性: 33.236336 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.79
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5