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

• ChemBase ID: 520566
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(C(=O)C2Oc3c(CC2)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O2/c20-16(19-8-7-12-13(9-19)18-10-17-12)15-6-5-11-3-1-2-4-14(11)21-15/h1-4,10,15H,5-9H2,(H,17,18)
• InChIKey: XECWDSJDADDPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51775384
• LogD (pH = 7.4): 1.0323737
• Log P: 1.049044
• Molar Refractivity: 78.22 cm^3
• Polarizability: 30.05407 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.4
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1