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

• ChemBase ID: 401910
• Molecular Formular: C24H23F2N3O4
• Molecular Mass: 455.4539264
• Monoisotopic Mass: 455.16566267
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C24H23F2N3O4/c1-14-21(11-28-23(30)22-4-3-19(33-22)13-32-2)20-5-6-29(12-16(20)10-27-14)24(31)15-7-17(25)9-18(26)8-15/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,28,30)
• InChIKey: CBQNANDXKMFLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7187222
• LogD (pH = 7.4): 1.8868425
• Log P: 1.8895155
• Molar Refractivity: 118.1426 cm^3
• Polarizability: 43.394978 Å^3
• Polar Surface Area: 84.67 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: 2.06
• LOG S: -6.13
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5