3-(5-methylheptyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230200
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCCC(CC)C
• Canonical SMILES: CCC(CCCCn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H22N2OS/c1-3-12(2)8-6-7-11-18-15(19)13-9-4-5-10-14(13)17-16(18)20/h4-5,9-10,12H,3,6-8,11H2,1-2H3,(H,17,20)
• InChIKey: ZBKQWQVUESYNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylheptyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(5-methylheptyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(5-methyl-heptyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03955640
• PubChem SID: 164286110
• PubChem CID: 3721753

CALCULATED PROPERTIES

• Acid pKa: 6.6925817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.904156
• LogD (pH = 7.4): 4.2797103
• Log P: 4.9286523
• Molar Refractivity: 87.7801 cm^3
• Polarizability: 32.79755 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.919

Product Information

• Purity: 95%