3-{3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 746009
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: n1(c(nc(n1)CCSC)C1CCOCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CSCCc1nc(n(n1)C1CCS(=O)(=O)C1)C1CCOCC1
• InChI: InChI=1S/C14H23N3O3S2/c1-21-8-4-13-15-14(11-2-6-20-7-3-11)17(16-13)12-5-9-22(18,19)10-12/h11-12H,2-10H2,1H3
• InChIKey: WTVYJTMGAXEZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-[2-(methylthio)ethyl]-5-(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): 0.5150793
• LogD (pH = 7.4): 0.51539105
• Log P: 0.51539505
• 摩尔折射率: 99.5835 cm^3
• 极化性: 34.733578 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.34
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5