2-{3-[(2,3-dimethylquinoxalin-6-yl)formamido]propanamido}acetic acid

• ChemBase编号: 794909
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCC(=O)NCC(=O)O)c2
• Canonical SMILES: O=C(NCC(=O)O)CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H18N4O4/c1-9-10(2)20-13-7-11(3-4-12(13)19-9)16(24)17-6-5-14(21)18-8-15(22)23/h3-4,7H,5-6,8H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)
• InChIKey: KXNJFQZFRADRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2,3-dimethylquinoxalin-6-yl)formamido]propanamido}acetic acid
• IUPAC传统名: {3-[(2,3-dimethylquinoxalin-6-yl)formamido]propanamido}acetic acid
• 别名: N-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-beta-alanylglycine

理论计算性质

JChem

• Acid pKa: 3.2956514
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.953629
• LogD (pH = 7.4): -4.1838903
• Log P: -0.96035296
• 摩尔折射率: 84.196 cm^3
• 极化性: 33.387386 Å^3
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.57
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 6