2-(1-benzofuran-2-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 617966
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3oc4c(c3)cccc4)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H18N4O3/c1-12-19(20-23-13(2)28-24-20)16-7-8-25(11-15(16)10-22-12)21(26)18-9-14-5-3-4-6-17(14)27-18/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: VFEKLWLZYUMANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-(1-benzofuran-2-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-(1-benzofuran-2-ylcarbonyl)-6-methyl-5-(5-methyl-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): 2.4579077
• LogD (pH = 7.4): 2.4811037
• Log P: 2.481408
• Molar Refractivity: 114.4731 cm^3
• Polarizability: 39.951035 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -3.77
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 2