2-{2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole

• ChemBase ID: 324909
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H21N3O2/c1-26-16-7-4-6-15(14-16)19-10-5-13-24(19)21(25)18-9-3-2-8-17(18)20-22-11-12-23-20/h2-4,6-9,11-12,14,19H,5,10,13H2,1H3,(H,22,23)
• InChIKey: CCGAZSFBRSMOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• IUPAC Traditional name: 2-{2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• Synonyms: 2-(2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6444216
• LogD (pH = 7.4): 3.190976
• Log P: 3.209905
• Molar Refractivity: 111.2732 cm^3
• Polarizability: 38.99366 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.99
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4