benzyl N-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 697694
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(oc(nn1)C1CCC1)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)c1nnc(o1)C1CCC1)OCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-18(24-12-13-5-2-1-3-6-13)19-15-9-10-22(11-15)17-21-20-16(25-17)14-7-4-8-14/h1-3,5-6,14-15H,4,7-12H2,(H,19,23)
• InChIKey: XFWURCRYWQCZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]carbamate
• Synonyms: benzyl [1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4082377
• LogD (pH = 7.4): 2.408238
• Log P: 2.408238
• Molar Refractivity: 93.5228 cm^3
• Polarizability: 34.989666 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -4.42
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6