5-[2-(methylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 644541
• 分子式: C9H14N2O2S
• 平均质量: 214.28466
• 单一同位素质量: 214.0775987
• SMILES: n1c(noc1CCSC)C1COCC1
• Canonical SMILES: CSCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C9H14N2O2S/c1-14-5-3-8-10-9(11-13-8)7-2-4-12-6-7/h7H,2-6H2,1H3
• InChIKey: VDXNTHQFEMFKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(methylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(methylthio)ethyl]-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): 1.5155561
• LogD (pH = 7.4): 1.5155562
• Log P: 1.5155562
• 摩尔折射率: 56.8161 cm^3
• 极化性: 21.248432 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: 0.41
• LOG S: -1.11
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4