2-(3-methoxyphenyl)-5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 314298
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C1COCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1CCCOC1
• InChI: InChI=1S/C18H23N3O2/c1-22-15-6-2-4-13(10-15)18-19-16-7-8-21(11-17(16)20-18)14-5-3-9-23-12-14/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,19,20)
• InChIKey: TYQFIPOWELNIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-5-(oxan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-(3-methoxyphenyl)-5-(tetrahydro-2H-pyran-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1255103
• LogD (pH = 7.4): 1.6464032
• Log P: 1.8945206
• Molar Refractivity: 100.1503 cm^3
• Polarizability: 35.337013 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -2.28
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3