2-[1-(2,3-dimethylquinoxalin-6-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 773972
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: N(C(c1sccc1)C(=O)O)(C(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1ccc2c(c1)nc(c(n2)C)C)C)c1cccs1
• InChI: InChI=1S/C18H17N3O3S/c1-10-11(2)20-14-9-12(6-7-13(14)19-10)17(22)21(3)16(18(23)24)15-5-4-8-25-15/h4-9,16H,1-3H3,(H,23,24)
• InChIKey: ALGVUYHOVGCQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dimethylquinoxalin-6-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid
• IUPAC传统名: [1-(2,3-dimethylquinoxalin-6-yl)-N-methylformamido](thiophen-2-yl)acetic acid
• 别名: [[(2,3-dimethyl-6-quinoxalinyl)carbonyl](methyl)amino](2-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.688869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37242976
• LogD (pH = 7.4): -1.1248804
• Log P: 2.0820537
• 摩尔折射率: 92.8376 cm^3
• 极化性: 36.71028 Å^3
• 极化表面积: 83.39 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: 1.79
• LOG S: -3.32
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4