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

• ChemBase编号: 329714
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1(c2c(nc(o2)CC)C)n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1)C
• InChI: InChI=1S/C17H24N4O4S/c1-3-14-18-11(2)15(25-14)17-19-16(12-4-7-24-8-5-12)20-21(17)13-6-9-26(22,23)10-13/h12-13H,3-10H2,1-2H3
• InChIKey: GYMYWQIZJXEFHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32023522
• LogD (pH = 7.4): 0.3202398
• Log P: 0.32023987
• 摩尔折射率: 117.4092 cm^3
• 极化性: 37.883278 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.82
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4