3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 608149
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1(c(nc(n1)C)CC1CS(=O)(=O)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)CC1CCS(=O)(=O)C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O4S/c1-11-17-16(8-12-4-7-24(20,21)10-12)19(18-11)13-2-3-14-15(9-13)23-6-5-22-14/h2-3,9,12H,4-8,10H2,1H3
• InChIKey: QDTVLWNTDVXQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-methyl-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): 0.6323433
• LogD (pH = 7.4): 0.63237727
• Log P: 0.6323777
• 摩尔折射率: 89.6186 cm^3
• 极化性: 35.290413 Å^3
• 极化表面积: 83.31 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: 0.52
• LOG S: -2.19
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 3