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

• ChemBase ID: 409382
• Molecular Formular: C23H25N3O4S2
• Molecular Mass: 471.5923
• Monoisotopic Mass: 471.1286483
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)COc3ccc(cc3)C)CC2)cnc1C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C23H25N3O4S2/c1-16-3-5-19(6-4-16)30-14-23(27)26-9-7-21-18(13-26)11-24-17(2)22(21)12-25-32(28,29)20-8-10-31-15-20/h3-6,8,10-11,15,25H,7,9,12-14H2,1-2H3
• InChIKey: DLSIVCFPGCKWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2907512
• LogD (pH = 7.4): 2.454667
• Log P: 2.4600701
• Molar Refractivity: 124.3924 cm^3
• Polarizability: 48.328667 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.54272

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.73
• LOG S: -4.67
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6