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

• ChemBase ID: 369483
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CCCc3ccccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O3S/c1-3-14-30(28,29)25-16-22-18(2)24-15-20-17-26(13-12-21(20)22)23(27)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,15,25H,3,7,10-14,16-17H2,1-2H3
• InChIKey: XPUMDTWBLVXBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.539872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1204588
• LogD (pH = 7.4): 2.286843
• Log P: 2.2897737
• Molar Refractivity: 119.4546 cm^3
• Polarizability: 46.825478 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -5.11
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6