2-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-methylazepane

• ChemBase ID: 700985
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(c2nc(on2)C2N(C)CCCCC2)nc2n(c1)cccc2
• Canonical SMILES: CN1CCCCCC1c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-20-9-5-2-3-7-13(20)16-18-15(19-22-16)12-11-21-10-6-4-8-14(21)17-12/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3
• InChIKey: ZVAGTSOZXZXJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-methylazepane
• IUPAC Traditional name: 2-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-methylazepane
• Synonyms: 2-[5-(1-methyl-2-azepanyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48719302
• LogD (pH = 7.4): 2.3004105
• Log P: 2.9930084
• Molar Refractivity: 95.9496 cm^3
• Polarizability: 32.376568 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.06
• LOG S: -2.97
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 2