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

• ChemBase ID: 188982
• Molecular Formular: C19H17BrN2O2
• Molecular Mass: 385.25448
• Monoisotopic Mass: 384.04733979
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(Br)cc1)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2ccc(cc2)Br)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17BrN2O2/c20-15-9-6-14(7-10-15)8-11-18-21-17-5-2-1-4-16(17)19(24)22(18)12-3-13-23/h1-2,4-11,23H,3,12-13H2/b11-8+
• InChIKey: SMXXZJNYAPJUHD-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244892
• PubChem CID: 5729925

CALCULATED PROPERTIES

• Acid pKa: 15.931704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.493872
• LogD (pH = 7.4): 3.4951427
• Log P: 3.495159
• Molar Refractivity: 101.4833 cm^3
• Polarizability: 36.956528 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds