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

• ChemBase编号: 409441
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1c(onc1CNC(=O)Nc1ccc(n2c(ncc2)C)cc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H20N6O3/c1-12-19-8-9-24(12)14-6-4-13(5-7-14)21-18(25)20-11-16-22-17(27-23-16)15-3-2-10-26-15/h4-9,15H,2-3,10-11H2,1H3,(H2,20,21,25)
• InChIKey: WFNLDINNELNREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7253138
• LogD (pH = 7.4): 1.6151638
• Log P: 1.7525259
• 摩尔折射率: 109.8033 cm^3
• 极化性: 37.268314 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 5