3-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 698603
• 分子式: C16H18N4O3S2
• 平均质量: 378.46912
• 单一同位素质量: 378.08203246
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CS(=O)(=O)CC1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)Cc1nc(nn1C1CCS(=O)(=O)C1)Cc1cccs1
• InChI: InChI=1S/C16H18N4O3S2/c1-11-7-13(23-19-11)8-16-17-15(9-14-3-2-5-24-14)18-20(16)12-4-6-25(21,22)10-12/h2-3,5,7,12H,4,6,8-10H2,1H3
• InChIKey: DIQGRJIOECWBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-[(3-methylisoxazol-5-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.301971
• LogD (pH = 7.4): 1.3020723
• Log P: 1.3020736
• 摩尔折射率: 105.9963 cm^3
• 极化性: 36.304073 Å^3
• 极化表面积: 90.88 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: 0.08
• LOG S: -3.34
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 5