5-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole

• ChemBase ID: 418622
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12c(noc1CCN(C2)Cc1n(cnc1)CC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cn1cncc1CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N4O3/c1-14(2)9-25-12-22-8-16(25)10-24-6-5-18-17(11-24)21(23-28-18)15-3-4-19-20(7-15)27-13-26-19/h3-4,7-8,12,14H,5-6,9-11,13H2,1-2H3
• InChIKey: NVOUCPMLHBBIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)imidazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3480725
• LogD (pH = 7.4): 2.5189247
• Log P: 2.6606688
• Molar Refractivity: 105.9571 cm^3
• Polarizability: 41.496235 Å^3
• Polar Surface Area: 65.55 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: 1.81
• LOG S: -2.51
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 5