3-(7-methyloctyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233517
• Molecular Formular: C17H24N2OS
• Molecular Mass: 304.45026
• Monoisotopic Mass: 304.1609344
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H24N2OS/c1-13(2)9-5-3-4-8-12-19-16(20)14-10-6-7-11-15(14)18-17(19)21/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,21)
• InChIKey: NBYDYDSKQJTYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methyloctyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(7-methyloctyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-mercapto-3-(7-methyloctyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04629628
• PubChem SID: 164289427
• PubChem CID: 2443192

CALCULATED PROPERTIES

• Acid pKa: 6.5812654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3419394
• LogD (pH = 7.4): 4.6622596
• Log P: 5.373221
• Molar Refractivity: 92.3811 cm^3
• Polarizability: 34.640915 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.448

Product Information

• Purity: 95%