1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-3-phenoxypropan-1-one

• ChemBase ID: 364868
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)CCOc3ccccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-14-20(21-23-15(2)28-24-21)18-8-10-25(13-16(18)12-22-14)19(26)9-11-27-17-6-4-3-5-7-17/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: CFEKMOPNZCHSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-phenoxypropan-1-one
• Synonyms: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(3-phenoxypropanoyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2563
• LogD (pH = 7.4): 2.2795005
• Log P: 2.279805
• Molar Refractivity: 115.7455 cm^3
• Polarizability: 40.150642 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.62
• LOG S: -3.34
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5