5-(furan-2-yl)-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 397675
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(Cc2nc(on2)c2occc2)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H18N4O3/c1-25-17-11-14-5-2-4-13(14)10-15(17)19-21-7-8-24(19)12-18-22-20(27-23-18)16-6-3-9-26-16/h3,6-11H,2,4-5,12H2,1H3
• InChIKey: XNRNVPWRISVGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(furan-2-yl)-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 5-(2-furyl)-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.545864
• LogD (pH = 7.4): 3.9705482
• Log P: 3.9811368
• Molar Refractivity: 120.5874 cm^3
• Polarizability: 38.19857 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.03
• LOG S: -4.43
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5