3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 781306
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(c2c(nc(o2)CC)C)n(nc(n1)C1CC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1C1CCS(=O)(=O)C1)C1CC1)C
• InChI: InChI=1S/C15H20N4O3S/c1-3-12-16-9(2)13(22-12)15-17-14(10-4-5-10)18-19(15)11-6-7-23(20,21)8-11/h10-11H,3-8H2,1-2H3
• InChIKey: ZSFUHJVDXWERHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.34

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73118025
• LogD (pH = 7.4): 0.7311849
• Log P: 0.73118496
• 摩尔折射率: 106.0577 cm^3
• 极化性: 33.49106 Å^3
• 极化表面积: 90.88 Å^2