5-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 554176
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1c(onc1C(C)C)C1N(Cc2cc(no2)C2CCCCC2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1onc(c1)C1CCCCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)18-20-19(25-22-18)17-9-6-10-23(17)12-15-11-16(21-24-15)14-7-4-3-5-8-14/h11,13-14,17H,3-10,12H2,1-2H3
• InChIKey: MVTVJBMQOWUFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-{1-[(3-cyclohexyl-5-isoxazolyl)methyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5963368
• LogD (pH = 7.4): 4.3537498
• Log P: 4.380738
• Molar Refractivity: 97.3817 cm^3
• Polarizability: 36.716606 Å^3
• Polar Surface Area: 68.19 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: 2.67
• LOG S: -2.98
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5