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

• ChemBase编号: 496058
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n1(nnnc1C)c1cc(NC(=O)N(Cc2nc(no2)CC(C)C)C)ccc1
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1cccc(c1)n1nnnc1C)C)C
• InChI: InChI=1S/C17H22N8O2/c1-11(2)8-15-19-16(27-21-15)10-24(4)17(26)18-13-6-5-7-14(9-13)25-12(3)20-22-23-25/h5-7,9,11H,8,10H2,1-4H3,(H,18,26)
• InChIKey: NUNWTNFLVZVZPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.123798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3089306
• LogD (pH = 7.4): 2.3089302
• Log P: 2.308931
• 摩尔折射率: 103.7233 cm^3
• 极化性: 37.327488 Å^3
• 极化表面积: 114.86 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: 1.27
• LOG S: -2.98
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6