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

• ChemBase ID: 220456
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCCCOc1ccccc1
• Canonical SMILES: O=c1n2CCCCCc2nc2c1cc(OCCCOc1ccccc1)cc2
• InChI: InChI=1S/C22H24N2O3/c25-22-19-16-18(27-15-7-14-26-17-8-3-1-4-9-17)11-12-20(19)23-21-10-5-2-6-13-24(21)22/h1,3-4,8-9,11-12,16H,2,5-7,10,13-15H2
• InChIKey: HYWPRXNAXMFWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276366
• PubChem CID: 17572261

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.642573
• LogD (pH = 7.4): 3.6593761
• Log P: 3.659595
• Molar Refractivity: 106.2647 cm^3
• Polarizability: 39.928925 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds