5-{5-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 390551
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nc(on1)CCc1cc(c(cc1)C)OC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1cc(CCc2onc(n2)c2c(C)ncc3c2CCNC3)ccc1C
• InChI: InChI=1S/C21H24N4O2/c1-13-4-5-15(10-18(13)26-3)6-7-19-24-21(25-27-19)20-14(2)23-12-16-11-22-9-8-17(16)20/h4-5,10,12,22H,6-9,11H2,1-3H3
• InChIKey: TUKZMLJUGJXPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-{5-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-{5-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30319047
• LogD (pH = 7.4): 1.8630879
• Log P: 3.4099317
• Molar Refractivity: 116.3454 cm^3
• Polarizability: 40.226795 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -2.96
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5