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

• ChemBase ID: 222852
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCc1occc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)NCc1ccco1
• InChI: InChI=1S/C19H19N3O3/c23-18(20-12-14-5-4-10-25-14)13-7-8-15-16(11-13)21-17-6-2-1-3-9-22(17)19(15)24/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,20,23)
• InChIKey: NEAPJSHQMMETOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278762
• PubChem CID: 8712656

CALCULATED PROPERTIES

• Acid pKa: 13.709435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9718634
• LogD (pH = 7.4): 1.9722874
• Log P: 1.972293
• Molar Refractivity: 95.3625 cm^3
• Polarizability: 34.61811 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds