3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 715614
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: S1(=O)(=O)CC(Cc2nc(no2)C2CCCCC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C13H20N2O3S/c16-19(17)7-6-10(9-19)8-12-14-13(15-18-12)11-4-2-1-3-5-11/h10-11H,1-9H2
• InChIKey: MEQDYKQTCGRVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1λ^6-thiolane-1,1-dione
• 别名: 3-cyclohexyl-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6428907
• LogD (pH = 7.4): 1.6428907
• Log P: 1.6428907
• 摩尔折射率: 72.9437 cm^3
• 极化性: 28.40164 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.67
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3