1-(4-ethoxy-2-fluorophenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 404248
• 分子式: C14H17FN4O3
• 平均质量: 308.3081832
• 单一同位素质量: 308.12846864
• SMILES: n1c(noc1CC)CNC(=O)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCc1noc(n1)CC
• InChI: InChI=1S/C14H17FN4O3/c1-3-13-18-12(19-22-13)8-16-14(20)17-11-6-5-9(21-4-2)7-10(11)15/h5-7H,3-4,8H2,1-2H3,(H2,16,17,20)
• InChIKey: HBEXKHCMFJPFGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.714499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.442711
• LogD (pH = 7.4): 2.442691
• Log P: 2.4427114
• 摩尔折射率: 79.7296 cm^3
• 极化性: 28.82792 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.75
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6