4-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 629478
• 分子式: C16H17FN4O3S
• 平均质量: 364.3945832
• 单一同位素质量: 364.10053964
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)C(=O)CSc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O3S/c1-2-12-19-20-16(24-12)25-9-13(22)21-8-7-18-15(23)14(21)10-3-5-11(17)6-4-10/h3-6,14H,2,7-9H2,1H3,(H,18,23)
• InChIKey: QBLIYDZVELJVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-(4-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.414134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7001353
• LogD (pH = 7.4): 0.70013165
• Log P: 0.70013535
• 摩尔折射率: 91.54 cm^3
• 极化性: 34.27307 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.8
• LOG S: -2.3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4