3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole

• ChemBase ID: 542724
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H16N4O3/c1-8-9(6-19-2)12(16-20-8)13(18)17-4-3-10-11(5-17)15-7-14-10/h7H,3-6H2,1-2H3,(H,14,15)
• InChIKey: ZGFXSDSIFRWNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• Synonyms: 5-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.015533
• LogD (pH = 7.4): -0.5010267
• Log P: -0.48436484
• Molar Refractivity: 73.0593 cm^3
• Polarizability: 26.597921 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.99
• LOG S: -0.82
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 3