1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 609429
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H26N2O3/c1-17-5-2-6-18(13-17)19-7-3-8-20(14-19)25-24(28)23-9-4-12-26(23)15-21-10-11-22(16-27)29-21/h2-3,5-8,10-11,13-14,23,27H,4,9,12,15-16H2,1H3,(H,25,28)
• InChIKey: DJBHLXNLJZCFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-N-(3'-methyl-3-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.285617
• LogD (pH = 7.4): 3.6656575
• Log P: 3.8182263
• Molar Refractivity: 115.5106 cm^3
• Polarizability: 45.010967 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.09
• LOG S: -4.52
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6