3-[2-(4-fluorophenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231772
• Molecular Formular: C16H13FN2OS
• Molecular Mass: 300.3506232
• Monoisotopic Mass: 300.07326227
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H13FN2OS/c17-12-7-5-11(6-8-12)9-10-19-15(20)13-3-1-2-4-14(13)18-16(19)21/h1-8H,9-10H2,(H,18,21)
• InChIKey: PHFHBQIKAVAAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-[2-(4-Fluoro-phenyl)-ethyl]-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03982021
• PubChem SID: 164287682
• PubChem CID: 2366634

CALCULATED PROPERTIES

• Acid pKa: 6.3541303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.088894
• LogD (pH = 7.4): 3.312769
• Log P: 4.1398644
• Molar Refractivity: 85.1389 cm^3
• Polarizability: 31.00083 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.586

Product Information

• Purity: 95%