4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-1,4-oxazepane

• ChemBase ID: 644069
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCCOCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N1CCOCCC1
• InChI: InChI=1S/C19H19ClN4O2/c1-23-17(14-5-2-3-6-15(14)20)22-16-11-13(12-21-18(16)23)19(25)24-7-4-9-26-10-8-24/h2-3,5-6,11-12H,4,7-10H2,1H3
• InChIKey: AAPGJMVMQNCQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,4-oxazepane
• Synonyms: 2-(2-chlorophenyl)-3-methyl-6-(1,4-oxazepan-4-ylcarbonyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4011786
• LogD (pH = 7.4): 2.4012356
• Log P: 2.4012363
• Molar Refractivity: 110.379 cm^3
• Polarizability: 39.00919 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -3.62
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2