N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide

• ChemBase ID: 439733
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)COc3ccccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H27N3O4S/c1-3-11-29(26,27)23-13-20-16(2)22-12-17-14-24(10-9-19(17)20)21(25)15-28-18-7-5-4-6-8-18/h4-8,12,23H,3,9-11,13-15H2,1-2H3
• InChIKey: RUAGWDAURIWSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{[3-methyl-7-(2-phenoxyacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• Synonyms: N-{[3-methyl-7-(phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9138882
• LogD (pH = 7.4): 1.0802697
• Log P: 1.0832002
• Molar Refractivity: 111.4928 cm^3
• Polarizability: 43.840183 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.74
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5