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

• ChemBase ID: 710554
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCC)C
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-3-6-18(22)21-12-15-11-14-9-13(2)10-16(19(14)23-15)17-7-4-5-8-20-17/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,21,22)
• InChIKey: JIILCJRWZMSMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.644633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.404966
• LogD (pH = 7.4): 3.4109452
• Log P: 3.4110222
• Molar Refractivity: 89.771 cm^3
• Polarizability: 36.21171 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.71
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3