2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazole

• ChemBase ID: 626543
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1ccnc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H22N4O2/c1-14(2)11-23-13-20-10-16(23)12-22-6-5-21-19(22)15-3-4-17-18(9-15)25-8-7-24-17/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
• InChIKey: CRTIKMSJLXTWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}imidazole
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.516419
• LogD (pH = 7.4): 2.508837
• Log P: 2.6103382
• Molar Refractivity: 106.0543 cm^3
• Polarizability: 37.165066 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.74
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5