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

• ChemBase编号: 377738
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1c(C)cccc1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1ccccc1C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)9-15-18-14(19-22-15)10-20(4)16(21)17-13-8-6-5-7-12(13)3/h5-8,11H,9-10H2,1-4H3,(H,17,21)
• InChIKey: GKFJVYCIALSFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.6056044
• LogD (pH = 7.4): 3.6056042
• Log P: 3.6056044
• 摩尔折射率: 87.3889 cm^3
• 极化性: 31.953264 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.579477
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.54
• LOG S: -3.57
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4