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

• ChemBase编号: 631740
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(onc1CC)c1cc(NC(=O)NCc2n(cnc2)CC(C)C)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H24N6O2/c1-4-17-23-18(27-24-17)14-6-5-7-15(8-14)22-19(26)21-10-16-9-20-12-25(16)11-13(2)3/h5-9,12-13H,4,10-11H2,1-3H3,(H2,21,22,26)
• InChIKey: UGZUUQCTWUYRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.191805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6065316
• LogD (pH = 7.4): 3.140477
• Log P: 3.1763163
• 摩尔折射率: 115.5492 cm^3
• 极化性: 39.03712 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7