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

• ChemBase ID: 835539
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: c12c(OC(C2)CNC(=O)CCc2cc(OC)ccc2)ccc(c1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C24H24N2O3/c1-28-21-6-2-4-17(12-21)7-10-24(27)26-16-22-14-20-13-18(8-9-23(20)29-22)19-5-3-11-25-15-19/h2-6,8-9,11-13,15,22H,7,10,14,16H2,1H3,(H,26,27)
• InChIKey: IJWQGPKTIDSKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.348895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4259272
• LogD (pH = 7.4): 3.4870307
• Log P: 3.487883
• Molar Refractivity: 111.66 cm^3
• Polarizability: 44.710655 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.38