5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 858135
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(C(=O)[C@H]3N(CCC3)C)CC2)cnc1C
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C
• InChI: InChI=1S/C21H23N5O3/c1-13-18(19-23-20(29-24-19)14-6-9-28-12-14)16-5-8-26(11-15(16)10-22-13)21(27)17-4-3-7-25(17)2/h6,9-10,12,17H,3-5,7-8,11H2,1-2H3/t17-/m0/s1
• InChIKey: ORSLMNXPOALKEX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2S)-1-methylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 5-[5-(3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(1-methyl-L-prolyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27905026
• LogD (pH = 7.4): 1.4831063
• Log P: 2.0643418
• Molar Refractivity: 128.9736 cm^3
• Polarizability: 41.599857 Å^3
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.52
• LOG S: -3.36
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 3