2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 696468
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CC2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H24N2O2/c25-21(14-18-10-9-17-4-1-2-5-20(17)18)23-15-16-7-11-19(12-8-16)24-13-3-6-22(24)26/h1-2,4-5,7-8,11-12,18H,3,6,9-10,13-15H2,(H,23,25)
• InChIKey: FRKJFBRKKPBVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8622632
• LogD (pH = 7.4): 2.8622632
• Log P: 2.8622634
• Molar Refractivity: 101.9599 cm^3
• Polarizability: 39.203827 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -3.97
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5