3-(3-phenylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 240894
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCc1ccccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1CCCc1ccccc1
• InChI: InChI=1S/C17H16N2OS/c20-16-14-10-4-5-11-15(14)18-17(21)19(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,21)
• InChIKey: MTNNGTPTMPNVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-phenylpropyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-mercapto-3-(3-phenylpropyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06363463
• PubChem SID: 164296804
• PubChem CID: 2554481

CALCULATED PROPERTIES

• Acid pKa: 6.6151814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.412691
• LogD (pH = 7.4): 3.7494097
• Log P: 4.441731
• Molar Refractivity: 89.5235 cm^3
• Polarizability: 33.18842 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.822

Product Information

• Purity: 95%