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

• ChemBase ID: 223024
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCCCOC(C)C)cc3
• Canonical SMILES: CC(OCCCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)26-12-6-10-21-19(24)15-8-9-16-17(13-15)22-18-7-4-3-5-11-23(18)20(16)25/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,21,24)
• InChIKey: MDKPHLXLJVPDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278934
• PubChem CID: 20888928

CALCULATED PROPERTIES

• Acid pKa: 13.95008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9735092
• LogD (pH = 7.4): 1.9739349
• Log P: 1.9739404
• Molar Refractivity: 103.4353 cm^3
• Polarizability: 38.046997 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds