5-methyl-1-(4-methylphenyl)-4-(quinoxaline-6-carbonyl)piperazin-2-one

• ChemBase编号: 825180
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H20N4O2/c1-14-3-6-17(7-4-14)25-12-15(2)24(13-20(25)26)21(27)16-5-8-18-19(11-16)23-10-9-22-18/h3-11,15H,12-13H2,1-2H3
• InChIKey: OHRJYLPHXMLIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-(quinoxaline-6-carbonyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(quinoxaline-6-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(6-quinoxalinylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1318762
• LogD (pH = 7.4): 2.1318932
• Log P: 2.1318936
• 摩尔折射率: 101.291 cm^3
• 极化性: 39.92318 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2