2-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1-benzofuran-7-carboxamide

• ChemBase ID: 377316
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c12c(C(=O)NCC3NC(=O)CC3)cccc2cc(o1)C
• Canonical SMILES: O=C1CCC(N1)CNC(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C15H16N2O3/c1-9-7-10-3-2-4-12(14(10)20-9)15(19)16-8-11-5-6-13(18)17-11/h2-4,7,11H,5-6,8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: BUUCFZWFXDJLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1-benzofuran-7-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1-benzofuran-7-carboxamide
• Synonyms: 2-methyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.71487963
• LogD (pH = 7.4): 0.71487963
• Log P: 0.71487975
• Molar Refractivity: 73.983 cm^3
• Polarizability: 28.995619 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.43
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3