(2S)-N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 452935
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-12-8-14-10-16(11-23-21(26)18-6-7-19(25)24-18)27-20(14)17(9-12)13-2-4-15(22)5-3-13/h2-5,8-9,16,18H,6-7,10-11H2,1H3,(H,23,26)(H,24,25)/t16?,18-/m0/s1
• InChIKey: CSINJVFMGYDPCM-DAFXYXGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxo-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0354598
• LogD (pH = 7.4): 3.0354085
• Log P: 3.0354605
• Molar Refractivity: 103.3209 cm^3
• Polarizability: 41.26399 Å^3
• Polar Surface Area: 67.43 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: 3.69
• LOG S: -4.43
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4