7-oxo-2-(2-phenylacetamido)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 691540
• Molecular Formular: C22H18F3N3O4S
• Molecular Mass: 477.4562296
• Monoisotopic Mass: 477.09701173
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NC(C(F)(F)F)c1occc1)CC2=O
• Canonical SMILES: O=C(Cc1ccccc1)Nc1sc2c(n1)CC(CC2=O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C22H18F3N3O4S/c23-22(24,25)19(16-7-4-8-32-16)28-20(31)13-10-14-18(15(29)11-13)33-21(26-14)27-17(30)9-12-5-2-1-3-6-12/h1-8,13,19H,9-11H2,(H,28,31)(H,26,27,30)
• InChIKey: OFGSBQLPIQXOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-2-(2-phenylacetamido)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 7-oxo-2-(2-phenylacetamido)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 7-oxo-2-[(phenylacetyl)amino]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.286871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1410058
• LogD (pH = 7.4): 3.0949829
• Log P: 3.141634
• Molar Refractivity: 113.0362 cm^3
• Polarizability: 41.963234 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -5.81
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6