1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}-1H-imidazole

• ChemBase ID: 749775
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2CC(n3cncc3)CC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1C(=O)N1CCC(C1)n1cncc1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-15-11-18(13-25-17-5-3-2-4-6-17)26-19(15)20(24)22-9-7-16(12-22)23-10-8-21-14-23/h2-6,8,10-11,14,16H,7,9,12-13H2,1H3
• InChIKey: PFKISACUGYSMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}-1H-imidazole
• IUPAC Traditional name: 1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}imidazole
• Synonyms: 1-{1-[3-methyl-5-(phenoxymethyl)-2-furoyl]pyrrolidin-3-yl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6586461
• LogD (pH = 7.4): 2.1232445
• Log P: 2.1868382
• Molar Refractivity: 97.8223 cm^3
• Polarizability: 36.96197 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.35
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5