2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 220354
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OC/C=C/c1ccccc1
• Canonical SMILES: O=c1n2CCCCCc2nc2c1cc(OC/C=C/c1ccccc1)cc2
• InChI: InChI=1S/C22H22N2O2/c25-22-19-16-18(26-15-7-10-17-8-3-1-4-9-17)12-13-20(19)23-21-11-5-2-6-14-24(21)22/h1,3-4,7-10,12-13,16H,2,5-6,11,14-15H2/b10-7+
• InChIKey: XBCAWCWCVOYGLD-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164276264
• PubChem CID: 17572173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2735586
• LogD (pH = 7.4): 4.2897635
• Log P: 4.289974
• Molar Refractivity: 105.7783 cm^3
• Polarizability: 39.09021 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