N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 345972
• Molecular Formular: C28H26N2O4
• Molecular Mass: 454.51704
• Monoisotopic Mass: 454.18925732
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)NCC2Oc3c(cc(c4c(C(=O)C)cccc4)cc3)C2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C28H26N2O4/c1-18(31)24-8-2-3-9-25(24)19-11-12-26-21(14-19)16-23(34-26)17-29-28(33)20-6-4-7-22(15-20)30-13-5-10-27(30)32/h2-4,6-9,11-12,14-15,23H,5,10,13,16-17H2,1H3,(H,29,33)
• InChIKey: WBOVGCUXDCRQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3249195
• LogD (pH = 7.4): 3.3249197
• Log P: 3.3249197
• Molar Refractivity: 129.9783 cm^3
• Polarizability: 50.74006 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -7.05
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6