2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 818481
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)NC(C1=O)(C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H19N5O3/c1-17(2)15(24)22(16(25)20-17)10-14(23)21(3)9-11-8-18-12-6-4-5-7-13(12)19-11/h4-8H,9-10H2,1-3H3,(H,20,25)
• InChIKey: AMAYYNQPBUTMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.300674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.025126832
• LogD (pH = 7.4): 0.02510179
• Log P: 0.025156114
• 摩尔折射率: 88.333 cm^3
• 极化性: 35.53994 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.89
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4