2-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-1H-imidazole

• ChemBase ID: 420190
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-10-17-15(18-11)16(20)19-9-5-7-13(19)12-6-3-4-8-14(12)21-2/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,18)
• InChIKey: GQAFZCYVNKSXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-1H-imidazole
• IUPAC Traditional name: 2-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-1H-imidazole
• Synonyms: 2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-4-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.229065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6922706
• LogD (pH = 7.4): 1.6939652
• Log P: 1.6940497
• Molar Refractivity: 80.2403 cm^3
• Polarizability: 30.502338 Å^3
• Polar Surface Area: 58.22 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: 1.47
• LOG S: -2.54
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3