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

• ChemBase编号: 854330
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: n1(c(nc(n1)C)c1cc2cc(oc2cc1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)c1ccc2c(c1)cc(o2)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H17N3O3S/c1-10-7-13-8-12(3-4-15(13)22-10)16-17-11(2)18-19(16)14-5-6-23(20,21)9-14/h3-4,7-8,14H,5-6,9H2,1-2H3
• InChIKey: VWEDTSDRKPICDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.514241
• LogD (pH = 7.4): 1.5143086
• Log P: 1.5143094
• 摩尔折射率: 108.4033 cm^3
• 极化性: 35.23517 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.01
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 2