3-(3-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 866111
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1c(noc1CN1CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCC1
• InChI: InChI=1S/C13H14ClN3O/c14-11-5-3-4-10(8-11)13-15-12(18-16-13)9-17-6-1-2-7-17/h3-5,8H,1-2,6-7,9H2
• InChIKey: PHFDPXLFTGYXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 3-(3-chlorophenyl)-5-(1-pyrrolidinylmethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0740397
• LogD (pH = 7.4): 2.7605543
• Log P: 3.1866043
• Molar Refractivity: 82.3007 cm^3
• Polarizability: 27.58856 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -2.02
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3