5-methyl-1-(3-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 831811
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(nnnc1C)c1cc(OCc2nc(no2)CCC(C)C)ccc1
• Canonical SMILES: CC(CCc1noc(n1)COc1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C16H20N6O2/c1-11(2)7-8-15-17-16(24-19-15)10-23-14-6-4-5-13(9-14)22-12(3)18-20-21-22/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: JYEJMYRRKQKFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-(3-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1,2,3,4-tetrazole
• 别名: 5-methyl-1-(3-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0022914
• LogD (pH = 7.4): 3.0022917
• Log P: 3.0022917
• 摩尔折射率: 91.4544 cm^3
• 极化性: 33.798164 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.74
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7