1-[4-(ethylsulfanyl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 589131
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(noc1C)CNC(=O)Nc1ccc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NCc1noc(n1)C
• InChI: InChI=1S/C13H16N4O2S/c1-3-20-11-6-4-10(5-7-11)16-13(18)14-8-12-15-9(2)19-17-12/h4-7H,3,8H2,1-2H3,(H2,14,16,18)
• InChIKey: UYYFTQPZBSESHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N-[4-(ethylthio)phenyl]-N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.567947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3857112
• LogD (pH = 7.4): 2.385711
• Log P: 2.3857112
• 摩尔折射率: 81.2312 cm^3
• 极化性: 29.570786 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 1.72
• LOG S: -2.8
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5