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

• ChemBase编号: 574811
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c1(n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1)C
• InChI: InChI=1S/C17H23N3O4S/c1-11-9-15(12(2)24-11)17-18-16(13-3-6-23-7-4-13)19-20(17)14-5-8-25(21,22)10-14/h9,13-14H,3-8,10H2,1-2H3
• InChIKey: FAWCNASDSQNLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-(2,5-dimethyl-3-furyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-3-(tetrahydro-2H-pyran-4-yl)-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): 0.87976635
• LogD (pH = 7.4): 0.87978876
• Log P: 0.879789
• 摩尔折射率: 115.976 cm^3
• 极化性: 36.89078 Å^3
• 极化表面积: 87.22 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.68
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3