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

• ChemBase ID: 188949
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(N(C)C)cc1)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2ccc(cc2)N(C)C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-23(2)17-11-8-16(9-12-17)10-13-20-22-19-7-4-3-6-18(19)21(26)24(20)14-5-15-25/h3-4,6-13,25H,5,14-15H2,1-2H3/b13-10+
• InChIKey: ZQHWNFCLCIBXPR-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244859
• PubChem CID: 5729934

CALCULATED PROPERTIES

• Acid pKa: 15.931704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.761785
• LogD (pH = 7.4): 2.8334582
• Log P: 2.8344502
• Molar Refractivity: 108.2891 cm^3
• Polarizability: 39.054058 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds