5-(adamantan-1-ylmethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 466629
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: n1c(noc1CC12CC3CC(C2)CC(C1)C3)CSC
• Canonical SMILES: CSCc1noc(n1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H22N2OS/c1-19-9-13-16-14(18-17-13)8-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-9H2,1H3
• InChIKey: VVQKPHJOEJGFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(adamantan-1-ylmethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(adamantan-1-ylmethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(1-adamantylmethyl)-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.576895
• LogD (pH = 7.4): 3.576895
• Log P: 3.576895
• 摩尔折射率: 78.5132 cm^3
• 极化性: 30.175613 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.5
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4