2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl pyridine-3-carboxylate

• ChemBase ID: 222789
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: c1(=O)n(cnc2c1cccc2)CCOC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)OCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H13N3O3/c20-15-13-5-1-2-6-14(13)18-11-19(15)8-9-22-16(21)12-4-3-7-17-10-12/h1-7,10-11H,8-9H2
• InChIKey: LXQDBOHWODIKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl pyridine-3-carboxylate
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)ethyl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164278699
• PubChem CID: 5072029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5319884
• LogD (pH = 7.4): 1.5358933
• Log P: 1.5359433
• Molar Refractivity: 81.7535 cm^3
• Polarizability: 29.965239 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds