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

• ChemBase ID: 424814
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2,3-dimethylquinoxalin-6-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-{3-[(2,3-dimethylquinoxalin-6-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-(3-{[(2,3-dimethyl-6-quinoxalinyl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7324297
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1719348
• LogD (pH = 7.4): -2.6940026
• Log P: 0.6000325
• Molar Refractivity: 91.4081 cm^3
• Polarizability: 35.063473 Å^3
• Polar Surface Area: 131.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.38
• LOG S: -3.82
• Polar Surface Area: 131.1 Å^2
• Rotatable Bonds: 6