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

• ChemBase ID: 731637
• Molecular Formular: C20H19FN2O4
• Molecular Mass: 370.3742632
• Monoisotopic Mass: 370.13288532
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C20H19FN2O4/c21-13-6-4-12(5-7-13)9-23-10-14(8-18(23)25)22-20(26)15-11-27-17-3-1-2-16(24)19(15)17/h4-7,11,14H,1-3,8-10H2,(H,22,26)
• InChIKey: DFPKVBUJAVMAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)-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): 1.370603
• LogD (pH = 7.4): 1.3706026
• Log P: 1.370603
• Molar Refractivity: 95.7765 cm^3
• Polarizability: 35.77175 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: 2.54
• LOG S: -3.58
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4