3-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase编号: 567854
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(onc1CCNC(=O)Nc1c(SC)cccc1)C1CCC1
• Canonical SMILES: CSc1ccccc1NC(=O)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H20N4O2S/c1-23-13-8-3-2-7-12(13)18-16(21)17-10-9-14-19-15(22-20-14)11-5-4-6-11/h2-3,7-8,11H,4-6,9-10H2,1H3,(H2,17,18,21)
• InChIKey: FYEAQQHAWQQYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(methylsulfanyl)phenyl]urea
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-[2-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.592593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4768732
• LogD (pH = 7.4): 3.4768705
• Log P: 3.4768734
• 摩尔折射率: 93.133 cm^3
• 极化性: 34.35912 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6