3-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 416406
• 分子式: C17H21ClN4O3S
• 平均质量: 396.89164
• 单一同位素质量: 396.10228923
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc(no3)c3ccc(cc3)Cl)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21ClN4O3S/c18-14-3-1-13(2-4-14)17-19-16(25-20-17)11-21-6-8-22(9-7-21)15-5-10-26(23,24)12-15/h1-4,15H,5-12H2
• InChIKey: NZPJQJDMGDCALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.036205
• LogD (pH = 7.4): 1.475104
• Log P: 1.4848922
• 摩尔折射率: 111.3608 cm^3
• 极化性: 39.97635 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -0.64
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4