4-{3-[(2,3-dimethylquinoxalin-6-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 424814
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(nonc1CCCNC(=O)c1cc2nc(c(nc2cc1)C)C)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C17H17N5O4/c1-9-10(2)20-14-8-11(5-6-12(14)19-9)16(23)18-7-3-4-13-15(17(24)25)22-26-21-13/h5-6,8H,3-4,7H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: IYNOQRQLBWVIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2,3-dimethylquinoxalin-6-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[(2,3-dimethylquinoxalin-6-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[(2,3-dimethyl-6-quinoxalinyl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7324297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1719348
• LogD (pH = 7.4): -2.6940026
• Log P: 0.6000325
• 摩尔折射率: 91.4081 cm^3
• 极化性: 35.063473 Å^3
• 极化表面积: 131.1 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: 8
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 131.1 Å^2
• 可自由旋转的化学键: 6