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

• ChemBase编号: 691358
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: S1(=O)(=O)CC(Cc2nc(no2)c2cc(c(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1noc(n1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N2O3S/c1-10-3-4-13(7-11(10)2)15-16-14(20-17-15)8-12-5-6-21(18,19)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: CZIAXYXVSMICTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 3-(3,4-dimethylphenyl)-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): 2.5099294
• LogD (pH = 7.4): 2.5099294
• Log P: 2.5099294
• 摩尔折射率: 92.6106 cm^3
• 极化性: 31.909267 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: 1.12
• LOG S: -2.39
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3