5-methyl-1-(4-methylphenyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-2-one

• ChemBase编号: 467952
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc(no1)CSC)c1ccc(cc1)C
• Canonical SMILES: CSCc1noc(n1)CN1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-4-6-14(7-5-12)21-8-13(2)20(10-17(21)22)9-16-18-15(11-24-3)19-23-16/h4-7,13H,8-11H2,1-3H3
• InChIKey: BSUFFGNELMTGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52253
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.528571
• LogD (pH = 7.4): 2.5472765
• Log P: 2.5475202
• 摩尔折射率: 96.6172 cm^3
• 极化性: 36.59256 Å^3
• 极化表面积: 62.47 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: 2.81
• LOG S: -4.13
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5