2-{2-[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 620244
• Molecular Formular: C23H18N4O2
• Molecular Mass: 382.41462
• Monoisotopic Mass: 382.14297584
• SMILES: c1(c(ncn1CCc1[nH]c(=O)c2c(n1)cccc2)c1ccccc1)c1occc1
• Canonical SMILES: O=c1[nH]c(CCn2cnc(c2c2ccco2)c2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C23H18N4O2/c28-23-17-9-4-5-10-18(17)25-20(26-23)12-13-27-15-24-21(16-7-2-1-3-8-16)22(27)19-11-6-14-29-19/h1-11,14-15H,12-13H2,(H,25,26,28)
• InChIKey: FGNCUJSSEWKOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{2-[5-(furan-2-yl)-4-phenylimidazol-1-yl]ethyl}-3H-quinazolin-4-one
• Synonyms: 2-{2-[5-(2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3996782
• LogD (pH = 7.4): 3.4489727
• Log P: 3.450783
• Molar Refractivity: 111.6085 cm^3
• Polarizability: 43.790615 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.75
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5