N-(2,3-dimethylquinoxalin-6-yl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 595932
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)CC1NCCOC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)CC1COCCN1
• InChI: InChI=1S/C16H20N4O2/c1-10-11(2)19-15-7-12(3-4-14(15)18-10)20-16(21)8-13-9-22-6-5-17-13/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: DJZCYLATGGVIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-2-(morpholin-3-yl)acetamide
• 别名: N-(2,3-dimethyl-6-quinoxalinyl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.792989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9024659
• LogD (pH = 7.4): -0.18572983
• Log P: 0.386259
• 摩尔折射率: 83.0748 cm^3
• 极化性: 33.314026 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3