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

• ChemBase ID: 406200
• Molecular Formular: C20H24FN3O3S
• Molecular Mass: 405.4862632
• Monoisotopic Mass: 405.15224086
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(F)ccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O3S/c1-3-9-28(26,27)23-12-19-14(2)22-11-16-13-24(8-7-18(16)19)20(25)15-5-4-6-17(21)10-15/h4-6,10-11,23H,3,7-9,12-13H2,1-2H3
• InChIKey: JZZKMHQAOFUHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{[7-(3-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• Synonyms: N-{[7-(3-fluorobenzoyl)-3-methyl-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): 1.3938824
• LogD (pH = 7.4): 1.5602429
• Log P: 1.5631729
• Molar Refractivity: 106.4176 cm^3
• Polarizability: 40.79823 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -4.76
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3