1-[4-chloro-2-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 638971
• 分子式: C13H12ClF3N4O3
• 平均质量: 364.7075896
• 单一同位素质量: 364.0550026
• SMILES: c1(C(F)(F)F)c(NC(=O)NCc2nc(on2)COC)ccc(c1)Cl
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H12ClF3N4O3/c1-23-6-11-20-10(21-24-11)5-18-12(22)19-9-3-2-7(14)4-8(9)13(15,16)17/h2-4H,5-6H2,1H3,(H2,18,19,22)
• InChIKey: BPRLXQMHELWMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.230431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7060127
• LogD (pH = 7.4): 2.7060068
• Log P: 2.706013
• 摩尔折射率: 80.9064 cm^3
• 极化性: 28.84563 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: 2.99
• LOG S: -4.41
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6