N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzenesulfonamide

• ChemBase ID: 315847
• Molecular Formular: C24H27N3O5S
• Molecular Mass: 469.55328
• Monoisotopic Mass: 469.16714198
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C3=CC(=O)CC(O3)(C)C)CC2)cnc1C)c1ccccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O5S/c1-16-21(14-26-33(30,31)19-7-5-4-6-8-19)20-9-10-27(15-17(20)13-25-16)23(29)22-11-18(28)12-24(2,3)32-22/h4-8,11,13,26H,9-10,12,14-15H2,1-3H3
• InChIKey: NLLSPCLAWXMDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzenesulfonamide
• IUPAC Traditional name: N-{[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}benzenesulfonamide
• Synonyms: N-({7-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1705475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2217544
• LogD (pH = 7.4): 1.3877277
• Log P: 1.3910232
• Molar Refractivity: 125.7136 cm^3
• Polarizability: 48.46121 Å^3
• Polar Surface Area: 105.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.72
• LOG S: -4.67
• Polar Surface Area: 105.67 Å^2
• Rotatable Bonds: 4