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

• ChemBase ID: 466773
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2N(C3CCOCC3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N3O2/c28-24(23-6-3-13-27(23)20-11-14-29-15-12-20)25-19-9-7-17(8-10-19)22-16-18-4-1-2-5-21(18)26-22/h1-2,4-5,7-10,16,20,23,26H,3,6,11-15H2,(H,25,28)
• InChIKey: OXHMGFJRKVKPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64829016
• LogD (pH = 7.4): 2.421023
• Log P: 3.347383
• Molar Refractivity: 116.212 cm^3
• Polarizability: 46.92058 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.44
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4