(3S)-1-ethyl-3-methyl-4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one

• ChemBase ID: 491610
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: N1([C@H](C(=O)N(CC1)CC)C)C(=O)CCc1nnc(o1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-3-28-15-16-29(18(2)25(28)31)24(30)14-13-22-26-27-23(32-22)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3/t18-/m0/s1
• InChIKey: LSCKGNSOMAURIU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-ethyl-3-methyl-4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one
• IUPAC Traditional name: (3S)-1-ethyl-3-methyl-4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one
• Synonyms: (3S*)-4-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-ethyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0200925
• LogD (pH = 7.4): 2.0200925
• Log P: 2.0200925
• Molar Refractivity: 123.2057 cm^3
• Polarizability: 47.83195 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -4.12
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6