2-(2-phenyl-1H-imidazol-1-yl)-1-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 427894
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 400.16477391
• SMILES: n1c(onc1c1ncccc1)[C@H]1N(C(=O)Cn2c(ncc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccccn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H20N6O2/c29-19(15-27-14-12-24-21(27)16-7-2-1-3-8-16)28-13-6-10-18(28)22-25-20(26-30-22)17-9-4-5-11-23-17/h1-5,7-9,11-12,14,18H,6,10,13,15H2/t18-/m0/s1
• InChIKey: LSLNDZLMOSSFJR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-1-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-1-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
• Synonyms: 2-(5-{(2S)-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.492842
• LogD (pH = 7.4): 3.0597131
• Log P: 3.0787778
• Molar Refractivity: 131.4355 cm^3
• Polarizability: 43.029247 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -3.74
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5