N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylpropanamide

• ChemBase ID: 365427
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: c12c(OC(C2)CNC(=O)CCc2ccccc2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(CCc1ccccc1)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C24H24N2O2/c1-17-7-10-22(25-15-17)19-9-11-23-20(13-19)14-21(28-23)16-26-24(27)12-8-18-5-3-2-4-6-18/h2-7,9-11,13,15,21H,8,12,14,16H2,1H3,(H,26,27)
• InChIKey: WNNDFIJQKFVTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5229435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4470115
• LogD (pH = 7.4): 4.5434346
• Log P: 4.544826
• Molar Refractivity: 109.866 cm^3
• Polarizability: 43.987984 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -6.37
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6