N-butyl-5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 314128
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(nc(on1)c1occc1)c1c2c(CN(C(=O)NCCCC)CC2)cnc1C
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccco1)C
• InChI: InChI=1S/C20H23N5O3/c1-3-4-8-21-20(26)25-9-7-15-14(12-25)11-22-13(2)17(15)18-23-19(28-24-18)16-6-5-10-27-16/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,21,26)
• InChIKey: NMFRNCODMKXCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: N-butyl-5-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7048938
• LogD (pH = 7.4): 2.7278469
• Log P: 2.728148
• Molar Refractivity: 125.5828 cm^3
• Polarizability: 40.108532 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 5