3-[3-(propan-2-yloxy)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233231
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCOC(C)C
• Canonical SMILES: CC(OCCCn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C14H18N2O2S/c1-10(2)18-9-5-8-16-13(17)11-6-3-4-7-12(11)15-14(16)19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,19)
• InChIKey: WBTQCSTUWNHFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-isopropoxypropyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(3-isopropoxypropyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD03713430
• PubChem SID: 164289141
• PubChem CID: 2174547

CALCULATED PROPERTIES

• Acid pKa: 6.5886965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7396352
• LogD (pH = 7.4): 2.0635092
• Log P: 2.7703953
• Molar Refractivity: 80.6312 cm^3
• Polarizability: 29.809242 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%