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

• ChemBase ID: 342215
• Molecular Formular: C22H23N3O3S2
• Molecular Mass: 441.56632
• Monoisotopic Mass: 441.11808361
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3ccc(cc3)C)CC2)cnc1C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C22H23N3O3S2/c1-15-3-5-17(6-4-15)22(26)25-9-7-20-18(13-25)11-23-16(2)21(20)12-24-30(27,28)19-8-10-29-14-19/h3-6,8,10-11,14,24H,7,9,12-13H2,1-2H3
• InChIKey: HUKMDFSGFXIUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6280434
• LogD (pH = 7.4): 2.7919383
• Log P: 2.7973409
• Molar Refractivity: 119.1008 cm^3
• Polarizability: 45.578938 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -5.31
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4