1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 510628
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c1(n(cnc1c1ccccc1)CC1c2c(CCO1)cccc2)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)CC1OCCc2c1cccc2
• InChI: InChI=1S/C23H22N4O/c1-16-21(25-14-24-16)23-22(18-8-3-2-4-9-18)26-15-27(23)13-20-19-10-6-5-7-17(19)11-12-28-20/h2-10,14-15,20H,11-13H2,1H3,(H,24,25)
• InChIKey: OZZAKRZLIDMAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• Synonyms: 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.039208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7740226
• LogD (pH = 7.4): 3.3711693
• Log P: 3.3888085
• Molar Refractivity: 109.7471 cm^3
• Polarizability: 44.455074 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.52
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4