N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase ID: 357185
• Molecular Formular: C24H19FN2O2S
• Molecular Mass: 418.4832632
• Monoisotopic Mass: 418.11512708
• SMILES: c12c(cc(c3cc4c(nc3)cccc4)cc2F)CC(O1)CNC(=O)Cc1cscc1
• Canonical SMILES: O=C(Cc1cscc1)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H19FN2O2S/c25-21-11-17(19-8-16-3-1-2-4-22(16)26-12-19)9-18-10-20(29-24(18)21)13-27-23(28)7-15-5-6-30-14-15/h1-6,8-9,11-12,14,20H,7,10,13H2,(H,27,28)
• InChIKey: RUMXJQXXEBKGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-3-yl)acetamide
• Synonyms: N-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.689639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4852586
• LogD (pH = 7.4): 4.4992747
• Log P: 4.499457
• Molar Refractivity: 113.9962 cm^3
• Polarizability: 46.14052 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.64
• LOG S: -6.97
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5