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

• ChemBase ID: 514657
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(c2n(cnc2c2ccccc2)CC2CCOCC2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C23H24N4O/c1-26-20-10-6-5-9-19(20)25-23(26)22-21(18-7-3-2-4-8-18)24-16-27(22)15-17-11-13-28-14-12-17/h2-10,16-17H,11-15H2,1H3
• InChIKey: SJWLBZSYQOXWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[3-(oxan-4-ylmethyl)-5-phenylimidazol-4-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-5-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9076219
• LogD (pH = 7.4): 3.9869034
• Log P: 3.98802
• Molar Refractivity: 120.7535 cm^3
• Polarizability: 45.486134 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -4.95
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 4