N-(furan-2-ylmethyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222719
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCc1occc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NCc1ccco1
• InChI: InChI=1S/C17H15N3O3/c21-16(18-10-12-3-2-8-23-12)11-5-6-13-14(9-11)19-15-4-1-7-20(15)17(13)22/h2-3,5-6,8-9H,1,4,7,10H2,(H,18,21)
• InChIKey: SIGQQFLWJRKYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278629
• PubChem CID: 25619215

CALCULATED PROPERTIES

• Acid pKa: 13.709422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0826197
• LogD (pH = 7.4): 1.0831487
• Log P: 1.0831556
• Molar Refractivity: 86.1605 cm^3
• Polarizability: 30.951452 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