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

• ChemBase ID: 590419
• Molecular Formular: C18H12N6O2
• Molecular Mass: 344.32688
• Monoisotopic Mass: 344.10217365
• SMILES: c1(c2nc(on2)Cn2c(=O)c3c(nc2)cccc3)nc2n(c1)cccc2
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C18H12N6O2/c25-18-12-5-1-2-6-13(12)19-11-24(18)10-16-21-17(22-26-16)14-9-23-8-4-3-7-15(23)20-14/h1-9,11H,10H2
• InChIKey: NKCVCAWPPFFVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
• Synonyms: 3-[(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1760528
• LogD (pH = 7.4): 2.22492
• Log P: 2.2255816
• Molar Refractivity: 107.2693 cm^3
• Polarizability: 34.802555 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.44
• LOG S: -3.79
• Polar Surface Area: 91.11 Å^2
• Rotatable Bonds: 3