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

• ChemBase ID: 743704
• Molecular Formular: C25H24F3N3O4
• Molecular Mass: 487.4709696
• Monoisotopic Mass: 487.17189092
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O4/c1-15-21(12-30-23(32)22-7-6-19(35-22)14-34-2)20-8-9-31(13-17(20)11-29-15)24(33)16-4-3-5-18(10-16)25(26,27)28/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,30,32)
• InChIKey: BRWGOKFJHTUBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3111668
• LogD (pH = 7.4): 2.4792871
• Log P: 2.48196
• Molar Refractivity: 123.6835 cm^3
• Polarizability: 45.079037 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -6.86
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5