({5-[(adamantan-1-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

• ChemBase编号: 733586
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: n1c(noc1CSC12CC3CC(C1)CC(C2)C3)CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)CSC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C16H25N3OS/c1-19(2)9-14-17-15(20-18-14)10-21-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-10H2,1-2H3
• InChIKey: ATEOTFCLFIFSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(adamantan-1-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[(adamantan-1-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine
• 别名: ({5-[(1-adamantylthio)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0347483
• LogD (pH = 7.4): 2.5078108
• Log P: 2.5188756
• 摩尔折射率: 87.4128 cm^3
• 极化性: 33.622753 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.23
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5