4-(2,3-dimethylquinoxaline-6-amido)oxane-4-carboxylic acid

• ChemBase编号: 695124
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC1(C(=O)O)CCOCC1)c2
• Canonical SMILES: OC(=O)C1(CCOCC1)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H19N3O4/c1-10-11(2)19-14-9-12(3-4-13(14)18-10)15(21)20-17(16(22)23)5-7-24-8-6-17/h3-4,9H,5-8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OEFQEKRHMYGGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethylquinoxaline-6-amido)oxane-4-carboxylic acid
• IUPAC传统名: 4-(2,3-dimethylquinoxaline-6-amido)oxane-4-carboxylic acid
• 别名: 4-{[(2,3-dimethyl-6-quinoxalinyl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 0.78
• LOG S: -2.27
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 85.2084 cm^3
• 极化性: 33.964485 Å^3
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.2662828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9249246
• LogD (pH = 7.4): -3.1323807
• Log P: 0.08652745