4-(2,3-dimethylquinoxaline-6-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 718531
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H18N4O2/c1-10-11(2)18-14-8-12(4-5-13(14)17-10)16(22)20-7-6-19(3)15(21)9-20/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: QUYKMQSYXBEBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethylquinoxaline-6-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-(2,3-dimethylquinoxaline-6-carbonyl)-1-methylpiperazin-2-one
• 别名: 4-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 1.66
• LOG S: -1.23
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 81.2364 cm^3
• 极化性: 32.102394 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 18.485413
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19339634
• LogD (pH = 7.4): -0.19332193
• Log P: -0.19332099