1-(4-ethylphenyl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

• ChemBase编号: 563043
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(noc1CNC(=O)Nc1ccc(cc1)CC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1ccc(cc1)CC
• InChI: InChI=1S/C14H18N4O2S/c1-3-10-4-6-11(7-5-10)16-14(19)15-8-13-17-12(9-21-2)18-20-13/h4-7H,3,8-9H2,1-2H3,(H2,15,16,19)
• InChIKey: RXZBIFYWURJHKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.875212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9648418
• LogD (pH = 7.4): 2.9648416
• Log P: 2.9648418
• 摩尔折射率: 85.7969 cm^3
• 极化性: 31.423393 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: 2.44
• LOG S: -3.52
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6