2-[(2,3-dimethylquinoxalin-6-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 499355
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(C(=O)O)CCSC)c2
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H19N3O3S/c1-9-10(2)18-14-8-11(4-5-12(14)17-9)15(20)19-13(16(21)22)6-7-23-3/h4-5,8,13H,6-7H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: OQMAYXOPLLARNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethylquinoxalin-6-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[(2,3-dimethylquinoxalin-6-yl)formamido]-4-(methylsulfanyl)butanoic acid
• 别名: N-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]methionine

理论计算性质

JChem

• Acid pKa: 3.4058936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7576016
• LogD (pH = 7.4): -2.069727
• Log P: 1.1636459
• 摩尔折射率: 88.2757 cm^3
• 极化性: 35.200737 Å^3
• 极化表面积: 92.18 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 6