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

• ChemBase ID: 498178
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(nc(on1)c1cc(OC)ccc1)c1c2c(CN(C(=O)C)CC2)cnc1C
• Canonical SMILES: COc1cccc(c1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C20H20N4O3/c1-12-18(17-7-8-24(13(2)25)11-15(17)10-21-12)19-22-20(27-23-19)14-5-4-6-16(9-14)26-3/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: QKSTXYFYEZEAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2247932
• LogD (pH = 7.4): 2.247838
• Log P: 2.2481406
• Molar Refractivity: 122.2081 cm^3
• Polarizability: 39.0668 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -2.73
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3