5-[(adamantan-1-ylsulfanyl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 845446
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: n1c(noc1CSC12CC3CC(C1)CC(C2)C3)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H24N2O2S/c1-2-20-9-14(1)16-18-15(21-19-16)10-22-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-14H,1-10H2
• InChIKey: LQLDEJHTTLHFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(adamantan-1-ylsulfanyl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(adamantan-1-ylsulfanyl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(1-adamantylthio)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6584644
• LogD (pH = 7.4): 2.6584644
• Log P: 2.6584644
• 摩尔折射率: 87.9795 cm^3
• 极化性: 33.84068 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.16
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4