2-({4-phenyl-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-1H-imidazol-1-yl}methyl)morpholine

• ChemBase ID: 514238
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(c2n(ccc2)c2cnccc2)n(cnc1c1ccccc1)CC1OCCNC1
• Canonical SMILES: C1COC(CN1)Cn1cnc(c1c1cccn1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-2-6-18(7-3-1)22-23(27(17-26-22)16-20-15-25-11-13-29-20)21-9-5-12-28(21)19-8-4-10-24-14-19/h1-10,12,14,17,20,25H,11,13,15-16H2
• InChIKey: OYFKQGXDVVYBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-phenyl-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-1H-imidazol-1-yl}methyl)morpholine
• IUPAC Traditional name: 2-({4-phenyl-5-[1-(pyridin-3-yl)pyrrol-2-yl]imidazol-1-yl}methyl)morpholine
• Synonyms: 2-{[4-phenyl-5-(1-pyridin-3-yl-1H-pyrrol-2-yl)-1H-imidazol-1-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30501756
• LogD (pH = 7.4): 1.7177558
• Log P: 2.8194644
• Molar Refractivity: 122.6295 cm^3
• Polarizability: 46.848843 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.44
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5