12-oxo-N-(3-phenylpropyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase ID: 222870
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCCCc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(24-14-7-10-17-8-3-1-4-9-17)18-12-13-19-20(16-18)25-21-11-5-2-6-15-26(21)23(19)28/h1,3-4,8-9,12-13,16H,2,5-7,10-11,14-15H2,(H,24,27)
• InChIKey: DXPIGJUIJGDKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxo-N-(3-phenylpropyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC Traditional name: 12-oxo-N-(3-phenylpropyl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

Database IDs

• PubChem SID: 164278780
• PubChem CID: 2108115

CALCULATED PROPERTIES

• Acid pKa: 13.9510975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.644845
• LogD (pH = 7.4): 3.6452706
• Log P: 3.6452763
• Molar Refractivity: 112.3276 cm^3
• Polarizability: 41.40718 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds