2-(pentyloxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 220523
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCCCCC
• Canonical SMILES: CCCCCOc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C18H24N2O2/c1-2-3-7-12-22-14-9-10-16-15(13-14)18(21)20-11-6-4-5-8-17(20)19-16/h9-10,13H,2-8,11-12H2,1H3
• InChIKey: TVIKCNIOIZHVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentyloxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-(pentyloxy)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164276433
• PubChem CID: 17572323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7070174
• LogD (pH = 7.4): 3.7238345
• Log P: 3.7240534
• Molar Refractivity: 89.3217 cm^3
• Polarizability: 33.339508 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds