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

• ChemBase ID: 264955
• Molecular Formular: C26H34N2OS
• Molecular Mass: 422.62596
• Monoisotopic Mass: 422.23918472
• SMILES: n1(c(nc2c(c1=O)cccc2)SCCCCCCCCCCCC)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCSc1nc2ccccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C26H34N2OS/c1-2-3-4-5-6-7-8-9-10-16-21-30-26-27-24-20-15-14-19-23(24)25(29)28(26)22-17-12-11-13-18-22/h11-15,17-20H,2-10,16,21H2,1H3
• InChIKey: QWJQTSQEZNSLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13517339
• PubChem SID: 164320865
• PubChem CID: 45901499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.805666
• LogD (pH = 7.4): 8.805666
• Log P: 8.805666
• Molar Refractivity: 130.7143 cm^3
• Polarizability: 49.98472 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 9.614

Product Information

• Purity: 95%