1-{6-methyl-5-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one

• ChemBase ID: 688050
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc(on1)CCc1ccccc1)c1c2c(CN(C(=O)CC)CC2)cnc1C
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-3-20(27)26-12-11-18-17(14-26)13-23-15(2)21(18)22-24-19(28-25-22)10-9-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3
• InChIKey: OPQMODULWCJYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4527185
• LogD (pH = 7.4): 3.475907
• Log P: 3.4762115
• Molar Refractivity: 119.0338 cm^3
• Polarizability: 41.229004 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.34
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5