2-(2-{2-[2-(furan-2-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 513193
• Molecular Formular: C23H18N4O2
• Molecular Mass: 382.41462
• Monoisotopic Mass: 382.14297584
• SMILES: c1(c2c(c3occc3)cccc2)n(ccn1)CCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=c1n(ncc2c1cccc2)CCn1ccnc1c1ccccc1c1ccco1
• InChI: InChI=1S/C23H18N4O2/c28-23-18-7-2-1-6-17(18)16-25-27(23)14-13-26-12-11-24-22(26)20-9-4-3-8-19(20)21-10-5-15-29-21/h1-12,15-16H,13-14H2
• InChIKey: ZIFLDIQVGHBYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(furan-2-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-{2-[2-(furan-2-yl)phenyl]imidazol-1-yl}ethyl)phthalazin-1-one
• Synonyms: 2-(2-{2-[2-(2-furyl)phenyl]-1H-imidazol-1-yl}ethyl)phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3457828
• LogD (pH = 7.4): 3.8378434
• Log P: 3.852734
• Molar Refractivity: 121.6434 cm^3
• Polarizability: 43.181854 Å^3
• Polar Surface Area: 63.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.52
• Polar Surface Area: 65.85 Å^2
• Rotatable Bonds: 5