3-[3-(morpholin-4-yl)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233648
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCN1CCOCC1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1
• InChI: InChI=1S/C15H19N3O2S/c19-14-12-4-1-2-5-13(12)16-15(21)18(14)7-3-6-17-8-10-20-11-9-17/h1-2,4-5H,3,6-11H2,(H,16,21)
• InChIKey: WGDJVNHECFFQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(morpholin-4-yl)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[3-(morpholin-4-yl)propyl]-2-sulfanylquinazolin-4-one
• Synonyms: 2-mercapto-3-(3-morpholin-4-ylpropyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD03867371
• PubChem SID: 164289558
• PubChem CID: 724507

CALCULATED PROPERTIES

• Acid pKa: 6.8365564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98642933
• LogD (pH = 7.4): 1.1626883
• Log P: 1.3156475
• Molar Refractivity: 87.5139 cm^3
• Polarizability: 32.452377 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%