1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(oxan-4-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 846612
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: n1(c(c(nc1)c1ccccc1)C1CCOCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O1CCC(CC1)c1n(cnc1c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O3/c1-2-4-17(5-3-1)21-22(18-8-10-25-11-9-18)24(14-23-21)13-16-6-7-19-20(12-16)27-15-26-19/h1-7,12,14,18H,8-11,13,15H2
• InChIKey: AMAFDHHKVDQTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(oxan-4-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(oxan-4-yl)-4-phenylimidazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-(tetrahydro-2H-pyran-4-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.192472
• LogD (pH = 7.4): 3.7071068
• Log P: 3.7237744
• Molar Refractivity: 102.7478 cm^3
• Polarizability: 41.008446 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.5
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4