3-methyl-5-[4-phenyl-1-(pyridin-2-ylmethyl)-1H-imidazol-5-yl]-1,2-benzoxazole

• ChemBase ID: 794244
• Molecular Formular: C23H18N4O
• Molecular Mass: 366.41522
• Monoisotopic Mass: 366.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(noc2cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1noc2c1cc(cc2)c1n(cnc1c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C23H18N4O/c1-16-20-13-18(10-11-21(20)28-26-16)23-22(17-7-3-2-4-8-17)25-15-27(23)14-19-9-5-6-12-24-19/h2-13,15H,14H2,1H3
• InChIKey: DIXFPFZDWVBZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[4-phenyl-1-(pyridin-2-ylmethyl)-1H-imidazol-5-yl]-1,2-benzoxazole
• IUPAC Traditional name: 3-methyl-5-[5-phenyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]-1,2-benzoxazole
• Synonyms: 3-methyl-5-[4-phenyl-1-(pyridin-2-ylmethyl)-1H-imidazol-5-yl]-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.459982
• LogD (pH = 7.4): 3.7764773
• Log P: 3.78182
• Molar Refractivity: 107.9821 cm^3
• Polarizability: 44.912903 Å^3
• Polar Surface Area: 56.74 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: 4.78
• LOG S: -4.65
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4