1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 647539
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N1(C2Cc3c(C2)cccc3)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C1Cc2c(C1)cccc2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H25N3O2/c29-25(27-22-10-3-4-12-24(22)30-21-9-5-13-26-17-21)23-11-6-14-28(23)20-15-18-7-1-2-8-19(18)16-20/h1-5,7-10,12-13,17,20,23H,6,11,14-16H2,(H,27,29)
• InChIKey: TXOCFEJHCZNRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.799011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6436511
• LogD (pH = 7.4): 3.447878
• Log P: 4.115613
• Molar Refractivity: 118.0676 cm^3
• Polarizability: 45.204815 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -4.36
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5