3-(4-oxo-3,4-dihydroquinazolin-3-yl)propyl pyridine-3-carboxylate

• ChemBase ID: 223462
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1(=O)n(cnc2c1cccc2)CCCOC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)OCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H15N3O3/c21-16-14-6-1-2-7-15(14)19-12-20(16)9-4-10-23-17(22)13-5-3-8-18-11-13/h1-3,5-8,11-12H,4,9-10H2
• InChIKey: MRNOMGYWERLUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)propyl pyridine-3-carboxylate
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)propyl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164279372
• PubChem CID: 30338665

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.591673
• LogD (pH = 7.4): 1.5958496
• Log P: 1.595903
• Molar Refractivity: 86.6189 cm^3
• Polarizability: 31.80051 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds