N-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 641693
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1coc2c1C(=O)CCC2)Cc1ccccn1)C
• InChI: InChI=1S/C19H22N2O3/c1-13(2)10-21(11-14-6-3-4-9-20-14)19(23)15-12-24-17-8-5-7-16(22)18(15)17/h3-4,6,9,12-13H,5,7-8,10-11H2,1-2H3
• InChIKey: MBPOVALMWMOXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-isobutyl-4-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2983582
• LogD (pH = 7.4): 2.3158047
• Log P: 2.316032
• Molar Refractivity: 91.4211 cm^3
• Polarizability: 34.632874 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -2.15
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5