3-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 677063
• 分子式: C12H14N4O3S
• 平均质量: 294.32956
• 单一同位素质量: 294.07866133
• SMILES: c1(nc(on1)CC1CS(=O)(=O)CC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H14N4O3S/c1-8-2-3-10(15-14-8)12-13-11(19-16-12)6-9-4-5-20(17,18)7-9/h2-3,9H,4-7H2,1H3
• InChIKey: FQQFVFMONFMYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27124763
• LogD (pH = 7.4): -0.27123046
• Log P: -0.27123022
• 摩尔折射率: 84.4541 cm^3
• 极化性: 28.457813 Å^3
• 极化表面积: 98.84 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: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.42
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 3