N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase ID: 524284
• Molecular Formular: C20H22FN3O3S
• Molecular Mass: 403.4703832
• Monoisotopic Mass: 403.1365908
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3ccc(F)cc3)CC2)cnc1C)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C20H22FN3O3S/c1-14-19(12-23-28(2,26)27)18-9-10-24(13-16(18)11-22-14)20(25)8-5-15-3-6-17(21)7-4-15/h3-8,11,23H,9-10,12-13H2,1-2H3/b8-5+
• InChIKey: ZHUQZJVLGGKTNY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• Synonyms: N-({7-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.620018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8676196
• LogD (pH = 7.4): 1.0340278
• Log P: 1.0369109
• Molar Refractivity: 106.7669 cm^3
• Polarizability: 40.83049 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -4.9
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4