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

• ChemBase ID: 219957
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCCOc1ccccc1
• Canonical SMILES: O=c1n2CCCCCc2nc2c1cc(OCCOc1ccccc1)cc2
• InChI: InChI=1S/C21H22N2O3/c24-21-18-15-17(26-14-13-25-16-7-3-1-4-8-16)10-11-19(18)22-20-9-5-2-6-12-23(20)21/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14H2
• InChIKey: LOXOSXZJSKOXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275867
• PubChem CID: 17571823

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5829723
• LogD (pH = 7.4): 3.5994213
• Log P: 3.5996351
• Molar Refractivity: 101.3993 cm^3
• Polarizability: 38.08768 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds