3-(4-methylphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 364577
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C25H26N2O2/c1-17-8-10-19(11-9-17)12-13-23(28)27-16-21-15-20-6-3-7-22(25(20)29-21)24-18(2)5-4-14-26-24/h3-11,14,21H,12-13,15-16H2,1-2H3,(H,27,28)
• InChIKey: ONQSBQQNIIHRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-methylphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(4-methylphenyl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.710092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.039842
• LogD (pH = 7.4): 5.0580106
• Log P: 5.0582476
• Molar Refractivity: 114.9072 cm^3
• Polarizability: 45.76122 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.67
• LOG S: -6.85
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6