4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 437202
• 分子式: C12H18N2O4S
• 平均质量: 286.34732
• 单一同位素质量: 286.09872807
• SMILES: S1(=O)(=O)CCC(Cc2nc(no2)C2COCC2)CC1
• Canonical SMILES: O=S1(=O)CCC(CC1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H18N2O4S/c15-19(16)5-2-9(3-6-19)7-11-13-12(14-18-11)10-1-4-17-8-10/h9-10H,1-8H2
• InChIKey: LAHAYYGQLNLGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.044197716
• LogD (pH = 7.4): 0.044197824
• Log P: 0.044197828
• 摩尔折射率: 70.4152 cm^3
• 极化性: 27.246292 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.03
• LOG S: -0.41
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3