N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 407190
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NC1CC(=O)N(Cc2c(Cl)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C20H19ClN2O4/c21-15-5-2-1-4-12(15)9-23-10-13(8-18(23)25)22-20(26)14-11-27-17-7-3-6-16(24)19(14)17/h1-2,4-5,11,13H,3,6-10H2,(H,22,26)
• InChIKey: NPOXVPVLAHRKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8319457
• LogD (pH = 7.4): 1.8319454
• Log P: 1.8319457
• Molar Refractivity: 100.3649 cm^3
• Polarizability: 37.954937 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -3.62
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4