3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-fluoro-3-methylphenyl)urea

• ChemBase编号: 659928
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: n1c(noc1CC)CCNC(=O)Nc1cc(c(cc1)F)C
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C14H17FN4O2/c1-3-13-18-12(19-21-13)6-7-16-14(20)17-10-4-5-11(15)9(2)8-10/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,20)
• InChIKey: PHDGRIOJQVRDOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9795985
• LogD (pH = 7.4): 2.9795985
• Log P: 2.9795988
• 摩尔折射率: 78.2584 cm^3
• 极化性: 28.024057 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: 2.41
• LOG S: -3.39
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5