2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 850424
• Molecular Formular: C24H21N5O
• Molecular Mass: 395.45644
• Monoisotopic Mass: 395.17461032
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2noc(c2)C)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c2ccccc2nc1c1n(cnc1c1ccccc1)Cc1noc(c1)C
• InChI: InChI=1S/C24H21N5O/c1-3-13-29-21-12-8-7-11-20(21)26-24(29)23-22(18-9-5-4-6-10-18)25-16-28(23)15-19-14-17(2)30-27-19/h3-12,14,16H,1,13,15H2,2H3
• InChIKey: IUUNHTNAEBYXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-phenylimidazol-4-yl}-1-(prop-2-en-1-yl)-1,3-benzodiazole
• Synonyms: 1-allyl-2-{1-[(5-methylisoxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 4.596009
• LogD (pH = 7.4): 4.666552
• Log P: 4.667535
• Molar Refractivity: 127.3048 cm^3
• Polarizability: 47.15028 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 4.09
• LOG S: -5.57
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0