3-cyclopropyl-5-[(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase ID: 721332
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1c(onc1C1CC1)[C@H]1N(Cc2nc(cs2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)CN1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C19H20N4OS/c1-2-5-13(6-3-1)15-12-25-17(20-15)11-23-10-4-7-16(23)19-21-18(22-24-19)14-8-9-14/h1-3,5-6,12,14,16H,4,7-11H2/t16-/m0/s1
• InChIKey: ZUXPWPJNSWCZNE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-cyclopropyl-5-[(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-cyclopropyl-5-{(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5291936
• LogD (pH = 7.4): 4.170328
• Log P: 4.1894555
• Molar Refractivity: 97.7659 cm^3
• Polarizability: 38.469074 Å^3
• Polar Surface Area: 55.05 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: 2.94
• LOG S: -3.27
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5