5-[(2S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 435455
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)c2noc(c2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-12(2)17-20-18(26-22-17)15-9-6-10-23(15)19(24)14-11-16(25-21-14)13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3/t15-/m0/s1
• InChIKey: ZEONRFJNFZHXGG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-[(2S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-{(2S)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5650284
• LogD (pH = 7.4): 3.5650284
• Log P: 3.5650284
• Molar Refractivity: 96.6813 cm^3
• Polarizability: 36.905273 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -2.32
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4