methyl 6-(2-{[2-(3,4-difluorophenyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 313484
• Molecular Formular: C24H20F2N2O4
• Molecular Mass: 438.4234064
• Monoisotopic Mass: 438.13911357
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H20F2N2O4/c1-31-24(30)16-6-8-21(27-12-16)18-4-2-3-15-11-17(32-23(15)18)13-28-22(29)10-14-5-7-19(25)20(26)9-14/h2-9,12,17H,10-11,13H2,1H3,(H,28,29)
• InChIKey: ANGGVVLEJBTDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[2-(3,4-difluorophenyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[2-(3,4-difluorophenyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[(3,4-difluorophenyl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8756008
• LogD (pH = 7.4): 3.8757153
• Log P: 3.875717
• Molar Refractivity: 112.6819 cm^3
• Polarizability: 44.102127 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -6.49
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6