5-methyl-1-(3-methylphenyl)-4-(quinoxaline-5-carbonyl)piperazin-2-one

• ChemBase编号: 573753
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2c3nccnc3ccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H20N4O2/c1-14-5-3-6-16(11-14)25-12-15(2)24(13-19(25)26)21(27)17-7-4-8-18-20(17)23-10-9-22-18/h3-11,15H,12-13H2,1-2H3
• InChIKey: MPVLRXNAMHTBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-(quinoxaline-5-carbonyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-(quinoxaline-5-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(3-methylphenyl)-4-(5-quinoxalinylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.13189
• LogD (pH = 7.4): 2.1318934
• Log P: 2.1318936
• 摩尔折射率: 101.291 cm^3
• 极化性: 39.928078 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: 0.43
• LOG S: -2.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2