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

• ChemBase编号: 825257
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1ccc(cc1CC)Cl
• InChI: InChI=1S/C15H19ClN4O3/c1-3-10-8-11(16)4-5-12(10)18-15(21)17-9-14-19-13(20-23-14)6-7-22-2/h4-5,8H,3,6-7,9H2,1-2H3,(H2,17,18,21)
• InChIKey: FGIORLCDAPXINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9385154
• LogD (pH = 7.4): 2.9385152
• Log P: 2.9385154
• 摩尔折射率: 89.2743 cm^3
• 极化性: 32.76095 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7