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

• ChemBase ID: 378787
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(C=C)cc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C22H27N3O3S/c1-4-12-29(27,28)24-14-21-16(3)23-13-19-15-25(11-10-20(19)21)22(26)18-8-6-17(5-2)7-9-18/h5-9,13,24H,2,4,10-12,14-15H2,1,3H3
• InChIKey: YZGSRWCLJNOTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.539859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9878825
• LogD (pH = 7.4): 2.154243
• Log P: 2.1571732
• Molar Refractivity: 115.8875 cm^3
• Polarizability: 44.597843 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -5.07
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4