(2S)-1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 495632
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: N1([C@H](C(=O)NCC2Oc3c(cc(c4c(C(=O)C)cccc4)cc3)C2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H26N2O4/c1-15(27)20-6-3-4-7-21(20)17-9-10-23-18(12-17)13-19(30-23)14-25-24(29)22-8-5-11-26(22)16(2)28/h3-4,6-7,9-10,12,19,22H,5,8,11,13-14H2,1-2H3,(H,25,29)/t19?,22-/m0/s1
• InChIKey: FOZISAAZGSHPQE-BPARTEKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8781123
• LogD (pH = 7.4): 1.8781123
• Log P: 1.8781124
• Molar Refractivity: 113.4201 cm^3
• Polarizability: 45.05512 Å^3
• Polar Surface Area: 75.71 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: 2.68
• LOG S: -4.37
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5