3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1,2,4-oxadiazole

• ChemBase编号: 840645
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C12(c3nc(no3)C)CC3(n4ncnc4)CC(C2)CC(C1)C3
• Canonical SMILES: Cc1noc(n1)C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C15H19N5O/c1-10-18-13(21-19-10)14-3-11-2-12(4-14)6-15(5-11,7-14)20-9-16-8-17-20/h8-9,11-12H,2-7H2,1H3
• InChIKey: DHDHVCJZVNWBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]-1,2,4-oxadiazole
• 别名: 3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7123183
• LogD (pH = 7.4): 1.7125318
• Log P: 1.7125345
• 摩尔折射率: 89.0401 cm^3
• 极化性: 28.84111 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.31
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2