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

• ChemBase ID: 230239
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCOCC
• Canonical SMILES: CCOCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C13H16N2O2S/c1-2-17-9-5-8-15-12(16)10-6-3-4-7-11(10)14-13(15)18/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,18)
• InChIKey: NAJNDFFYKYNEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476334
• PubChem SID: 164286149
• PubChem CID: 2346400

CALCULATED PROPERTIES

• Acid pKa: 6.55491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3207083
• LogD (pH = 7.4): 1.6285827
• Log P: 2.35382
• Molar Refractivity: 76.2124 cm^3
• Polarizability: 27.970703 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%