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

• ChemBase编号: 747355
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H21FN4O2/c1-4-21(10-14-19-15(23-20-14)9-11(2)3)16(22)18-13-7-5-12(17)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: LWHPUUULFGVGPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.662987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6025524
• LogD (pH = 7.4): 3.6025522
• Log P: 3.6025524
• 摩尔折射率: 87.3127 cm^3
• 极化性: 31.746819 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.77
• LOG S: -3.9
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6