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

• ChemBase ID: 394535
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1coc2c1C(=O)CCC2)CC
• InChI: InChI=1S/C19H23N3O3/c1-3-22(4-2)18-13(7-6-10-20-18)11-21-19(24)14-12-25-16-9-5-8-15(23)17(14)16/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,24)
• InChIKey: UYTFMUBPRHQURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4808905
• LogD (pH = 7.4): 2.1579828
• Log P: 2.1826982
• Molar Refractivity: 97.5417 cm^3
• Polarizability: 35.782066 Å^3
• Polar Surface Area: 75.44 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: 2.72
• LOG S: -3.91
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3