N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 715385
• Molecular Formular: C22H21ClFN3O3S2
• Molecular Mass: 494.0018432
• Monoisotopic Mass: 493.06968945
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)Cc3c(cc(cc3)F)Cl)CC2)cnc1C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C22H21ClFN3O3S2/c1-14-19(12-26-32(29,30)22-3-2-8-31-22)18-6-7-27(13-16(18)11-25-14)21(28)9-15-4-5-17(24)10-20(15)23/h2-5,8,10-11,26H,6-7,9,12-13H2,1H3
• InChIKey: FSQHKTYGGIXUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({7-[(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7849865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.007342
• LogD (pH = 7.4): 3.1586769
• Log P: 3.1768274
• Molar Refractivity: 122.2921 cm^3
• Polarizability: 47.514656 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.64
• LOG S: -5.61
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5