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

• ChemBase编号: 485251
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)CN(C(=O)CSc2oc(nn2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CSc1nnc(o1)C
• InChI: InChI=1S/C16H18N4O3S/c1-11-5-3-4-6-13(11)20-8-7-19(9-14(20)21)15(22)10-24-16-18-17-12(2)23-16/h3-6H,7-10H2,1-2H3
• InChIKey: TZLMZZVSPXPBHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300096
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.315524
• LogD (pH = 7.4): 0.31552407
• Log P: 0.31552407
• 摩尔折射率: 92.0543 cm^3
• 极化性: 34.43975 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: 0.97
• LOG S: -2.55
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4