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

• ChemBase编号: 559932
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)CN(C(=O)Cc2nonc2C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cc1nonc1C)c1ccccc1C
• InChI: InChI=1S/C17H20N4O3/c1-11-6-4-5-7-15(11)21-9-12(2)20(10-17(21)23)16(22)8-14-13(3)18-24-19-14/h4-7,12H,8-10H2,1-3H3
• InChIKey: YKJYKZQELXXLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.89229214
• 摩尔折射率: 88.5401 cm^3
• 极化性: 33.181828 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.289261
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89229214
• LogD (pH = 7.4): 0.89229214

Provided by Chembridge

• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0