(3S)-3-[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]azepan-2-one

• ChemBase ID: 392298
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)F)OC)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1cc(F)ccc1c1c(ncn1[C@H]1CCCCNC1=O)c1ccccc1
• InChI: InChI=1S/C22H22FN3O2/c1-28-19-13-16(23)10-11-17(19)21-20(15-7-3-2-4-8-15)25-14-26(21)18-9-5-6-12-24-22(18)27/h2-4,7-8,10-11,13-14,18H,5-6,9,12H2,1H3,(H,24,27)/t18-/m0/s1
• InChIKey: GMVWMRKDHGKMRB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]azepan-2-one
• IUPAC Traditional name: (3S)-3-[5-(4-fluoro-2-methoxyphenyl)-4-phenylimidazol-1-yl]azepan-2-one
• Synonyms: (3S)-3-[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.618573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4753664
• LogD (pH = 7.4): 3.618569
• Log P: 3.6208239
• Molar Refractivity: 105.0578 cm^3
• Polarizability: 42.738228 Å^3
• Polar Surface Area: 56.15 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: 3.25
• LOG S: -4.74
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4