1-(dimethyl-1,2-oxazol-4-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 506874
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: c1(c(onc1C)C)NC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C12H17N5O2S/c1-7-10(8(2)19-16-7)15-11(18)13-5-9-6-14-12(20-4)17(9)3/h6H,5H2,1-4H3,(H2,13,15,18)
• InChIKey: ZCXAXCWOEGTQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazol-4-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-yl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.780022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7640134
• LogD (pH = 7.4): 0.857179
• Log P: 0.858711
• 摩尔折射率: 80.2514 cm^3
• 极化性: 29.009874 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 0.52
• LOG S: -1.8
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4