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

• ChemBase ID: 349457
• Molecular Formular: C23H25N3O5S2
• Molecular Mass: 487.5917
• Monoisotopic Mass: 487.12356292
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3c(c(OC)ccc3)OC)CC2)cnc1C
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C23H25N3O5S2/c1-15-19(13-25-33(28,29)21-8-5-11-32-21)17-9-10-26(14-16(17)12-24-15)23(27)18-6-4-7-20(30-2)22(18)31-3/h4-8,11-12,25H,9-10,13-14H2,1-3H3
• InChIKey: KGAVPWQRWPKHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7849865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9651114
• LogD (pH = 7.4): 2.116423
• Log P: 2.134573
• Molar Refractivity: 126.1459 cm^3
• Polarizability: 48.910362 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.39
• LOG S: -4.28
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 4