2-chloro-6-methoxy-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}phenol

• ChemBase ID: 837050
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1c(c(c(cc1)OC)O)Cl
• Canonical SMILES: COc1ccc(c(c1O)Cl)c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C21H22ClN3O2/c1-27-17-10-9-16(18(22)21(17)26)20-19(14-6-3-2-4-7-14)24-13-25(20)12-15-8-5-11-23-15/h2-4,6-7,9-10,13,15,23,26H,5,8,11-12H2,1H3/t15-/m1/s1
• InChIKey: LMIGNLVAWQLJFO-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}phenol
• IUPAC Traditional name: 2-chloro-6-methoxy-3-{5-phenyl-3-[(2R)-pyrrolidin-2-ylmethyl]imidazol-4-yl}phenol
• Synonyms: 2-chloro-6-methoxy-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}phenol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.8719 cm^3
• Polarizability: 44.004097 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.274387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.664426
• LogD (pH = 7.4): 1.9759895
• Log P: 2.8434844

供应商提供(Chembridge)

• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -3.79