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

• ChemBase编号: 654946
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1ccc(cc1)n1cncc1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-13(2)10-17-21-16(22-26-17)11-23(3)18(25)20-14-4-6-15(7-5-14)24-9-8-19-12-24/h4-9,12-13H,10-11H2,1-3H3,(H,20,25)
• InChIKey: PWBHSJQVNFNJLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.77052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2371974
• LogD (pH = 7.4): 2.7712805
• Log P: 2.8071709
• 摩尔折射率: 110.2961 cm^3
• 极化性: 37.270733 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6