5-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 621786
• Molecular Formular: C17H14ClFN4O
• Molecular Mass: 344.7706632
• Monoisotopic Mass: 344.08401699
• SMILES: c1(nc(c2c(ccc(c2)F)Cl)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc(c(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)Cl
• InChI: InChI=1S/C17H14ClFN4O/c1-9-15(12-4-5-20-7-10(12)8-21-9)16-22-17(24-23-16)13-6-11(19)2-3-14(13)18/h2-3,6,8,20H,4-5,7H2,1H3
• InChIKey: XAMWGAJXWLGBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32802886
• LogD (pH = 7.4): 1.8883352
• Log P: 3.4343507
• Molar Refractivity: 111.2002 cm^3
• Polarizability: 34.668087 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -2.88
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2