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

• ChemBase编号: 384888
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c(onc1CSC)CN1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: CSCc1noc(n1)CN1CCN(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H20N4O3S/c1-22-13-5-3-12(4-6-13)20-8-7-19(10-16(20)21)9-15-17-14(11-24-2)18-23-15/h3-6H,7-11H2,1-2H3
• InChIKey: XZDKZMBIKKKUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.534523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4312419
• LogD (pH = 7.4): 1.4410087
• Log P: 1.4411346
• 摩尔折射率: 93.6204 cm^3
• 极化性: 35.532097 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6