4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one

• ChemBase ID: 405907
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(nc(on1)CCCC(=O)N1C(c2n(ccc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O3/c1-13-14-5-3-9-21(14)10-11-22(13)17(23)8-2-7-16-19-18(20-25-16)15-6-4-12-24-15/h3-6,9,12-13H,2,7-8,10-11H2,1H3
• InChIKey: CSNBSVQYGKVHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• Synonyms: 2-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4052372
• LogD (pH = 7.4): 2.4052372
• Log P: 2.4052372
• Molar Refractivity: 102.6221 cm^3
• Polarizability: 35.135746 Å^3
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -4.39
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 5