3-(3-hydroxypropyl)-2-[(E)-2-(pyridin-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 191510
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: n1(c(=O)c2c(nc1/C=C/c1cnccc1)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2cccnc2)nc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17N3O2/c22-12-4-11-21-17(9-8-14-5-3-10-19-13-14)20-16-7-2-1-6-15(16)18(21)23/h1-3,5-10,13,22H,4,11-12H2/b9-8+
• InChIKey: BRAGKUJDIGCWQP-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-2-[(E)-2-(pyridin-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-2-[(E)-2-(pyridin-3-yl)ethenyl]quinazolin-4-one

Database IDs

• PubChem SID: 164247420
• PubChem CID: 5933491

CALCULATED PROPERTIES

• Acid pKa: 15.931704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4291109
• LogD (pH = 7.4): 1.5076122
• Log P: 1.5087339
• Molar Refractivity: 91.7036 cm^3
• Polarizability: 33.332108 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds