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

• ChemBase ID: 563883
• Molecular Formular: C20H19FN4O2S
• Molecular Mass: 398.4538632
• Monoisotopic Mass: 398.12127509
• SMILES: c1(nc(on1)c1ccc(cc1)F)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN4O2S/c1-12-18(19-23-20(27-24-19)13-3-5-15(21)6-4-13)16-7-8-25(17(26)11-28-2)10-14(16)9-22-12/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: VKZJMKDZFJIHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1195722
• LogD (pH = 7.4): 3.1426177
• Log P: 3.1429203
• Molar Refractivity: 128.4415 cm^3
• Polarizability: 41.11978 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: 2.15
• LOG S: -3.94
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4