N-({7-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 475458
• Molecular Formular: C26H25F2N3O3S
• Molecular Mass: 497.5568064
• Monoisotopic Mass: 497.15846912
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3c(c(F)ccc3)F)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C26H25F2N3O3S/c1-18-23(15-30-35(33,34)17-19-6-3-2-4-7-19)22-12-13-31(16-21(22)14-29-18)25(32)11-10-20-8-5-9-24(27)26(20)28/h2-11,14,30H,12-13,15-17H2,1H3/b11-10+
• InChIKey: FNTZZYPIQVWLBH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({7-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({7-[(2E)-3-(2,3-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8869696
• LogD (pH = 7.4): 3.0528069
• Log P: 3.0562751
• Molar Refractivity: 131.7197 cm^3
• Polarizability: 50.083397 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: 3.27
• LOG S: -6.85
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6