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

• ChemBase编号: 461468
• 分子式: C16H17ClN4O3S
• 平均质量: 380.84918
• 单一同位素质量: 380.0709891
• SMILES: N1(C(=O)CN(C(=O)CSc2oc(nn2)C)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CSc1nnc(o1)C)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O3S/c1-10-7-21(13-6-4-3-5-12(13)17)14(22)8-20(10)15(23)9-25-16-19-18-11(2)24-16/h3-6,10H,7-9H2,1-2H3
• InChIKey: BHSXUYBLDOVNES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.258474
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8227223
• LogD (pH = 7.4): 0.8227224
• Log P: 0.8227224
• 摩尔折射率: 96.2367 cm^3
• 极化性: 36.451973 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4