3-(2-chloroethyl)-2-phenyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 121469
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: n1(c(nc2c(c1=O)cccc2)c1ccccc1)CCCl
• Canonical SMILES: ClCCn1c(nc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H13ClN2O/c17-10-11-19-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2
• InChIKey: KQNZYZBXYOSFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-2-phenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-chloroethyl)-2-phenylquinazolin-4-one
• Synonyms: 3-(2-chloroethyl)-2-phenylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162215822
• PubChem CID: 2772080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5152793
• LogD (pH = 7.4): 3.5157745
• Log P: 3.515781
• Molar Refractivity: 82.3004 cm^3
• Polarizability: 30.057598 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true