1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 362583
• Molecular Formular: C18H23N5O5
• Molecular Mass: 389.40572
• Monoisotopic Mass: 389.16991886
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nc(on1)C(C)(C)C)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O5/c1-5-27-7-6-22-14-12(8-11(9-19-14)15(24)25)23(17(22)26)10-13-20-16(28-21-13)18(2,3)4/h8-9H,5-7,10H2,1-4H3,(H,24,25)
• InChIKey: IXXGIXHCOHONLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7181776
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.165044
• LogD (pH = 7.4): -0.38574216
• Log P: 2.9473686
• Molar Refractivity: 100.314 cm^3
• Polarizability: 37.253952 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.84
• LOG S: -3.61
• Polar Surface Area: 125.27 Å^2
• Rotatable Bonds: 8