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

• ChemBase ID: 566408
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14-16-8-5-11-22(16)12-13-23(14)18(24)10-9-17-20-19(21-25-17)15-6-3-2-4-7-15/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: VKUDRKHGPPOZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9294019
• LogD (pH = 7.4): 2.9294019
• Log P: 2.9294019
• Molar Refractivity: 105.6302 cm^3
• Polarizability: 36.38151 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -5.21
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4