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

• ChemBase编号: 383531
• 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)NCCc2nc(on2)CO)ccc(c1)Cl
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H12ClF3N4O3/c14-7-1-2-9(8(5-7)13(15,16)17)19-12(23)18-4-3-10-20-11(6-22)24-21-10/h1-2,5,22H,3-4,6H2,(H2,18,19,23)
• InChIKey: NIJKZCNKWOSNFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161204
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.323914
• LogD (pH = 7.4): 2.323907
• Log P: 2.323914
• 摩尔折射率: 80.8546 cm^3
• 极化性: 28.783434 Å^3
• 极化表面积: 100.28 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: 3
• Log P: 2.52
• LOG S: -4.01
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6