3-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 684543
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1c(noc1C(C)C)Cn1c(ncc1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nccn1Cc1noc(n1)C(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O3/c1-12(2)19-21-17(22-26-19)10-23-7-6-20-18(23)13(3)8-14-4-5-15-16(9-14)25-11-24-15/h4-7,9,12-13H,8,10-11H2,1-3H3
• InChIKey: ISWIBIZKNVUWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}methyl)-5-isopropyl-1,2,4-oxadiazole
• Synonyms: 3-({2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}methyl)-5-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0899212
• LogD (pH = 7.4): 3.9800303
• Log P: 4.1212754
• Molar Refractivity: 96.396 cm^3
• Polarizability: 36.51044 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -4.21
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 6