2-chloro-N-[7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]acetamide

• ChemBase ID: 33914
• Molecular Formular: C14H12ClN3O3
• Molecular Mass: 305.71638
• Monoisotopic Mass: 305.05671894
• SMILES: c12c(nc(NC(=O)CCl)nc2)CC(c2occc2)CC1=O
• Canonical SMILES: ClCC(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccco1
• InChI: InChI=1S/C14H12ClN3O3/c15-6-13(20)18-14-16-7-9-10(17-14)4-8(5-11(9)19)12-2-1-3-21-12/h1-3,7-8H,4-6H2,(H,16,17,18,20)
• InChIKey: ZPVGZIFJXSMNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
• Synonyms: 2-Chloro-N-[7-(2-furyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]acetamide

Database IDs

• MDL Number: MFCD03194479
• PubChem SID: 160997221
• PubChem CID: 3836413

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.792013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0884861
• LogD (pH = 7.4): 1.0884697
• Log P: 1.0884864
• Molar Refractivity: 77.2409 cm^3
• Polarizability: 28.52909 Å^3
• Polar Surface Area: 85.09 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false