3,5-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 471054
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1oc2c(c1C)cc(cc2)C)C(C)C
• InChI: InChI=1S/C19H24N2O3/c1-11(2)21(10-14-6-8-17(22)20-14)19(23)18-13(4)15-9-12(3)5-7-16(15)24-18/h5,7,9,11,14H,6,8,10H2,1-4H3,(H,20,22)
• InChIKey: DRJBLLKGCDBGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-isopropyl-3,5-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: N-isopropyl-3,5-dimethyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4592214
• LogD (pH = 7.4): 2.4592214
• Log P: 2.4592214
• Molar Refractivity: 92.8573 cm^3
• Polarizability: 36.2834 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -2.74
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3