2-[(4-ethenylphenyl)methoxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 220416
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C22H22N2O2/c1-2-16-7-9-17(10-8-16)15-26-18-11-12-20-19(14-18)22(25)24-13-5-3-4-6-21(24)23-20/h2,7-12,14H,1,3-6,13,15H2
• InChIKey: CBAZWJFRLQEVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethenylphenyl)methoxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-[(4-ethenylphenyl)methoxy]-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164276326
• PubChem CID: 17572228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.400438
• LogD (pH = 7.4): 4.416551
• Log P: 4.416761
• Molar Refractivity: 105.146 cm^3
• Polarizability: 39.08395 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