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

• ChemBase ID: 496841
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1COCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1COCC1
• InChI: InChI=1S/C18H21N3O3/c1-23-14-4-2-3-12(9-14)17-19-15-5-7-21(10-16(15)20-17)18(22)13-6-8-24-11-13/h2-4,9,13H,5-8,10-11H2,1H3,(H,19,20)
• InChIKey: VHPYRJCQQWGRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-5-(oxolane-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-(3-methoxyphenyl)-5-(tetrahydrofuran-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6188159
• LogD (pH = 7.4): 0.83156675
• Log P: 0.8351705
• Molar Refractivity: 100.1625 cm^3
• Polarizability: 35.099636 Å^3
• Polar Surface Area: 67.45 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: 1.22
• LOG S: -2.63
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3