N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase ID: 629966
• Molecular Formular: C24H22F2N2O2
• Molecular Mass: 408.4404864
• Monoisotopic Mass: 408.16493439
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C24H22F2N2O2/c1-15-4-6-17(11-21(15)25)18-9-19-10-20(30-24(19)22(26)12-18)14-28-23(29)7-5-16-3-2-8-27-13-16/h2-4,6,8-9,11-13,20H,5,7,10,14H2,1H3,(H,28,29)
• InChIKey: IADKPBVSPBKRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.352468
• LogD (pH = 7.4): 4.4430575
• Log P: 4.44438
• Molar Refractivity: 110.6708 cm^3
• Polarizability: 43.23535 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: 4.6
• LOG S: -6.79
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6