N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 513624
• Molecular Formular: C16H21FN4O
• Molecular Mass: 304.3625432
• Monoisotopic Mass: 304.16993953
• SMILES: N1(c2c(F)cccc2)CC(CNc2oc(nn2)CCC)CC1
• Canonical SMILES: CCCc1nnc(o1)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C16H21FN4O/c1-2-5-15-19-20-16(22-15)18-10-12-8-9-21(11-12)14-7-4-3-6-13(14)17/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,18,20)
• InChIKey: OCNQSPUUHKKMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.995172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4980767
• LogD (pH = 7.4): 2.4980893
• Log P: 2.4981
• Molar Refractivity: 86.6035 cm^3
• Polarizability: 30.933193 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.92
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6