5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase ID: 760071
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c1(nc(no1)c1ccccc1)c1n(CC2c3c(CCO2)cccc3)ccn1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-2-7-16(8-3-1)19-23-21(27-24-19)20-22-11-12-25(20)14-18-17-9-5-4-6-15(17)10-13-26-18/h1-9,11-12,18H,10,13-14H2
• InChIKey: BMUMADHPSIDDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3677073
• LogD (pH = 7.4): 4.373664
• Log P: 4.3737407
• Molar Refractivity: 133.6396 cm^3
• Polarizability: 38.904755 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.5
• LOG S: -5.66
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4