3-methyl-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole

• ChemBase ID: 424155
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C15H20N4O3/c1-9(2)7-11-8-12(17-21-11)15(20)19-6-4-5-13(19)14-10(3)16-22-18-14/h8-9,13H,4-7H2,1-3H3
• InChIKey: PZILSILRPLPZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole
• Synonyms: 3-{1-[(5-isobutylisoxazol-3-yl)carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6192197
• LogD (pH = 7.4): 1.6192197
• Log P: 1.6192197
• Molar Refractivity: 81.1619 cm^3
• Polarizability: 29.659058 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: 1.88
• LOG S: -3.03
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4