3-[4-(difluoromethoxy)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231007
• Molecular Formular: C15H10F2N2O2S
• Molecular Mass: 320.3139064
• Monoisotopic Mass: 320.04310501
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2)F
• InChI: InChI=1S/C15H10F2N2O2S/c16-14(17)21-10-7-5-9(6-8-10)19-13(20)11-3-1-2-4-12(11)18-15(19)22/h1-8,14H,(H,18,22)
• InChIKey: RNZOSGPPYIFKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725063
• PubChem SID: 164286917
• PubChem CID: 2171598

CALCULATED PROPERTIES

• Acid pKa: 5.7642074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2390394
• LogD (pH = 7.4): 3.3792293
• Log P: 4.411073
• Molar Refractivity: 81.8046 cm^3
• Polarizability: 29.850273 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.323

Product Information

• Purity: 95%