N-[3-(1H-indol-2-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 864185
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2N(C3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N3O2/c28-24(23-9-4-12-27(23)20-10-13-29-14-11-20)25-19-7-3-6-17(15-19)22-16-18-5-1-2-8-21(18)26-22/h1-3,5-8,15-16,20,23,26H,4,9-14H2,(H,25,28)
• InChIKey: BTSDTFWSRKBEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5551313
• LogD (pH = 7.4): 2.320045
• Log P: 3.347383
• Molar Refractivity: 116.212 cm^3
• Polarizability: 46.921974 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: -4.45
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4