2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 430492
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C15H15N5O3/c1-19(14(22)9-20-13(21)7-17-15(20)23)8-10-6-16-11-4-2-3-5-12(11)18-10/h2-6H,7-9H2,1H3,(H,17,23)
• InChIKey: KRCPLCZMSXQHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-(2-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Log P: -0.97637403
• 摩尔折射率: 79.1258 cm^3
• 极化性: 31.868809 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.807918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9764028
• LogD (pH = 7.4): -0.97639114

Provided by Chembridge

• Log P: -1.16
• LOG S: -1.8
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1