3-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(ethyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 640565
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C15H22N4O3S/c1-4-19(12-7-8-23(20,21)10-12)9-14-16-17-15(22-14)13-6-5-11(2)18(13)3/h5-6,12H,4,7-10H2,1-3H3
• InChIKey: LSFMNUKJJUNUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(ethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(ethyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79227924
• LogD (pH = 7.4): -0.45258775
• Log P: -0.4459668
• 摩尔折射率: 99.9372 cm^3
• 极化性: 34.84402 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -0.04
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5