5-[5-(butan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 547454
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nc(on1)C(CC)C)c1c2c(CN(C(=O)C3COCC3)CC2)cnc1C
• Canonical SMILES: CCC(c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C1COCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-4-12(2)19-22-18(23-27-19)17-13(3)21-9-15-10-24(7-5-16(15)17)20(25)14-6-8-26-11-14/h9,12,14H,4-8,10-11H2,1-3H3
• InChIKey: LTGFIEWYZYFSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(butan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 6-methyl-2-(oxolane-3-carbonyl)-5-[5-(sec-butyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 5-(5-sec-butyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(tetrahydro-3-furanylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2132232
• LogD (pH = 7.4): 2.236404
• Log P: 2.2367082
• Molar Refractivity: 112.8821 cm^3
• Polarizability: 39.06266 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.05
• LOG S: -2.79
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4