N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 515897
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1OCCC1)C
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C20H22N2O3/c1-13-9-14-11-15(12-22-20(23)18-6-4-8-24-18)25-19(14)16(10-13)17-5-2-3-7-21-17/h2-3,5,7,9-10,15,18H,4,6,8,11-12H2,1H3,(H,22,23)
• InChIKey: FUGCTOBPRKNGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7034938
• LogD (pH = 7.4): 2.709473
• Log P: 2.7095497
• Molar Refractivity: 94.2828 cm^3
• Polarizability: 37.99566 Å^3
• Polar Surface Area: 60.45 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: 3.0
• LOG S: -3.86
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4