3-[3-(furan-2-yl)-5-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 384015
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: n1c(nc(n1C1CS(=O)(=O)CC1)CCN1C(=O)CCCC1)c1occc1
• Canonical SMILES: O=C1CCCCN1CCc1nc(nn1C1CCS(=O)(=O)C1)c1ccco1
• InChI: InChI=1S/C17H22N4O4S/c22-16-5-1-2-8-20(16)9-6-15-18-17(14-4-3-10-25-14)19-21(15)13-7-11-26(23,24)12-13/h3-4,10,13H,1-2,5-9,11-12H2
• InChIKey: PTCMMWXGJVSBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-5-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(furan-2-yl)-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-{2-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13362257
• LogD (pH = 7.4): 0.13362484
• Log P: 0.13362487
• 摩尔折射率: 116.8251 cm^3
• 极化性: 37.674538 Å^3
• 极化表面积: 98.3 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.07
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 5