N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 765373
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-21-10-12-23(15)17-6-4-16(5-7-17)22-20(25)19-3-2-11-24(19)18-8-13-26-14-9-18/h4-7,10,12,18-19H,2-3,8-9,11,13-14H2,1H3,(H,22,25)
• InChIKey: UFQGQIPAKHUEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1519375
• LogD (pH = 7.4): 0.43377146
• Log P: 1.5676237
• Molar Refractivity: 112.5009 cm^3
• Polarizability: 39.54875 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -2.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4