5-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 449844
• Molecular Formular: C16H14ClN3O3
• Molecular Mass: 331.75366
• Monoisotopic Mass: 331.072369
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H14ClN3O3/c1-22-13-6-10(17)4-9-5-14(23-15(9)13)16(21)20-3-2-11-12(7-20)19-8-18-11/h4-6,8H,2-3,7H2,1H3,(H,18,19)
• InChIKey: VVVHADYNQJKMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68423426
• LogD (pH = 7.4): 1.1987377
• Log P: 1.2153994
• Molar Refractivity: 85.2591 cm^3
• Polarizability: 33.17691 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.19
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2