2-{[(oxolan-2-ylmethyl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 237036
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCC1OCCC1
• Canonical SMILES: O=c1[nH]c(CNCC2CCCO2)nc2c1cccc2
• InChI: InChI=1S/C14H17N3O2/c18-14-11-5-1-2-6-12(11)16-13(17-14)9-15-8-10-4-3-7-19-10/h1-2,5-6,10,15H,3-4,7-9H2,(H,16,17,18)
• InChIKey: AQOVLUGMFRMFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(oxolan-2-ylmethyl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(oxolan-2-ylmethyl)amino]methyl}-3H-quinazolin-4-one
• Synonyms: 2-{[(tetrahydrofuran-2-ylmethyl)amino]methyl}quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06345719
• PubChem SID: 164292946
• PubChem CID: 3809342

CALCULATED PROPERTIES

• Acid pKa: 9.674649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1760972
• LogD (pH = 7.4): 0.39751905
• Log P: 0.7004801
• Molar Refractivity: 73.7789 cm^3
• Polarizability: 27.525778 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%