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

• ChemBase ID: 222347
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCCC(C)C)cc3
• Canonical SMILES: CC(CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)9-10-20-18(23)14-7-8-15-16(12-14)21-17-6-4-3-5-11-22(17)19(15)24/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,20,23)
• InChIKey: GRJDTIXMICRPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278257
• PubChem CID: 6623388

CALCULATED PROPERTIES

• Acid pKa: 13.951118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.79806
• LogD (pH = 7.4): 2.7984858
• Log P: 2.7984912
• Molar Refractivity: 96.7812 cm^3
• Polarizability: 35.501026 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds