N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 321500
• Molecular Formular: C23H21F2N3O3
• Molecular Mass: 425.4279464
• Monoisotopic Mass: 425.15509799
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H21F2N3O3/c1-14-18(12-27-23(30)20-6-3-9-31-20)17-7-8-28(13-16(17)11-26-14)21(29)10-15-4-2-5-19(24)22(15)25/h2-6,9,11H,7-8,10,12-13H2,1H3,(H,27,30)
• InChIKey: JIYCFTOAKWJJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-({7-[(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9030857
• LogD (pH = 7.4): 2.0712297
• Log P: 2.073903
• Molar Refractivity: 110.7494 cm^3
• Polarizability: 41.03351 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -5.58
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5