4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-5-methyl-3-phenyl-1,2-oxazole

• ChemBase ID: 353695
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(c2c(noc2C)c2ccccc2)nc2c([nH]1)CCNC2
• Canonical SMILES: Cc1onc(c1c1nc2c([nH]1)CCNC2)c1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-10-14(15(20-21-10)11-5-3-2-4-6-11)16-18-12-7-8-17-9-13(12)19-16/h2-6,17H,7-9H2,1H3,(H,18,19)
• InChIKey: OKTLPUIHLZCRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6947775
• LogD (pH = 7.4): 1.036541
• Log P: 1.8477373
• Molar Refractivity: 91.4936 cm^3
• Polarizability: 32.38478 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -0.83
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 2