3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 243942
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(c1oc(nn1)S)cc3
• Canonical SMILES: Sc1nnc(o1)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C15H14N4O2S/c20-14-10-6-5-9(13-17-18-15(22)21-13)8-11(10)16-12-4-2-1-3-7-19(12)14/h5-6,8H,1-4,7H2,(H,18,22)
• InChIKey: GFKHMHSZGSXRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one
• Synonyms: 3-(5-mercapto-1,3,4-oxadiazol-2-yl)-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

Database IDs

• MDL Number: MFCD06347913
• PubChem SID: 164299852
• PubChem CID: 2090925

CALCULATED PROPERTIES

• Acid pKa: 6.7816586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8752799
• LogD (pH = 7.4): 1.2483736
• Log P: 1.896924
• Molar Refractivity: 97.8942 cm^3
• Polarizability: 31.957592 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%