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

• ChemBase ID: 366927
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nc(on1)Cc1ccc(cc1)C(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cc1ccc(cc1)C(C)C)CCNC2
• InChI: InChI=1S/C21H24N4O/c1-13(2)16-6-4-15(5-7-16)10-19-24-21(25-26-19)20-14(3)23-12-17-11-22-9-8-18(17)20/h4-7,12-13,22H,8-11H2,1-3H3
• InChIKey: OJFSCCKNXLBJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(5-{[4-(propan-2-yl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-{5-[(4-isopropylphenyl)methyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(4-isopropylbenzyl)-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): 0.8072726
• LogD (pH = 7.4): 2.3672385
• Log P: 3.9139466
• Molar Refractivity: 114.4308 cm^3
• Polarizability: 39.63101 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -3.58
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4