2-(3-methylbutoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 220498
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C18H24N2O2/c1-13(2)9-11-22-14-7-8-16-15(12-14)18(21)20-10-5-3-4-6-17(20)19-16/h7-8,12-13H,3-6,9-11H2,1-2H3
• InChIKey: NXOMRNDODQXDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-(3-methylbutoxy)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164276408
• PubChem CID: 17572301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5494695
• LogD (pH = 7.4): 3.566285
• Log P: 3.5665038
• Molar Refractivity: 89.2693 cm^3
• Polarizability: 33.339508 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds