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

• ChemBase编号: 560269
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1ccc(c2nnc(o2)C)cc1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1ccc(cc1)c1nnc(o1)C)C)C
• InChI: InChI=1S/C18H22N6O3/c1-11(2)9-16-20-15(23-27-16)10-24(4)18(25)19-14-7-5-13(6-8-14)17-22-21-12(3)26-17/h5-8,11H,9-10H2,1-4H3,(H,19,25)
• InChIKey: KUWYQVNURIQHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.728166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.283604
• LogD (pH = 7.4): 2.2836022
• Log P: 2.2836041
• 摩尔折射率: 112.8156 cm^3
• 极化性: 37.382595 Å^3
• 极化表面积: 110.18 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: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.63
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6