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

• ChemBase ID: 222636
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCCCOC)cc3
• Canonical SMILES: COCCCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C18H23N3O3/c1-24-11-5-9-19-17(22)13-7-8-14-15(12-13)20-16-6-3-2-4-10-21(16)18(14)23/h7-8,12H,2-6,9-11H2,1H3,(H,19,22)
• InChIKey: ZLUWKPYWMVDWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278546
• PubChem CID: 20888920

CALCULATED PROPERTIES

• Acid pKa: 13.95008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2001262
• LogD (pH = 7.4): 1.2005519
• Log P: 1.2005575
• Molar Refractivity: 94.2679 cm^3
• Polarizability: 34.37472 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds