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

• ChemBase ID: 682006
• Molecular Formular: C25H28F3N3O3
• Molecular Mass: 475.5033296
• Monoisotopic Mass: 475.20827643
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c1-16-22(14-30-24(33)18-6-9-34-10-7-18)21-5-8-31(15-19(21)13-29-16)23(32)12-17-3-2-4-20(11-17)25(26,27)28/h2-4,11,13,18H,5-10,12,14-15H2,1H3,(H,30,33)
• InChIKey: SHKLTUBHXDILLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.002095
• LogD (pH = 7.4): 2.1702585
• Log P: 2.1729324
• Molar Refractivity: 121.9796 cm^3
• Polarizability: 45.597584 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -5.49
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5