6-[3-(methylsulfanyl)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 682604
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C15H12N2OS/c1-19-12-4-2-3-10(7-12)11-5-6-14-13(8-11)15(18)17-9-16-14/h2-9H,1H3,(H,16,17,18)
• InChIKey: XGXNYRAEQWUYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(methylsulfanyl)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-[3-(methylsulfanyl)phenyl]-3H-quinazolin-4-one
• Synonyms: 6-[3-(methylthio)phenyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9973156
• LogD (pH = 7.4): 2.9996338
• Log P: 3.0001843
• Molar Refractivity: 80.7945 cm^3
• Polarizability: 30.833666 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -3.73
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2