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

• ChemBase ID: 318748
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(nc(on1)Cc1cscc1)c1c2c(CN(C(=O)CC)CC2)cnc1C
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)Cc1cscc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-17(24)23-6-4-15-14(10-23)9-20-12(2)18(15)19-21-16(25-22-19)8-13-5-7-26-11-13/h5,7,9,11H,3-4,6,8,10H2,1-2H3
• InChIKey: FNMFBLRNHBRFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7699955
• LogD (pH = 7.4): 2.793169
• Log P: 2.793473
• Molar Refractivity: 111.5386 cm^3
• Polarizability: 38.135403 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.13
• LOG S: -2.85
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4