(2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 638366
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: n1c(noc1CN1[C@H](C(=O)N)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N4O4/c16-14(20)10-2-1-5-19(10)7-13-17-15(18-23-13)9-3-4-11-12(6-9)22-8-21-11/h3-4,6,10H,1-2,5,7-8H2,(H2,16,20)/t10-/m0/s1
• InChIKey: PHBJOQNIEXWREX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.52376544
• LogD (pH = 7.4): 1.1955098
• Log P: 1.2164934
• Molar Refractivity: 90.9149 cm^3
• Polarizability: 31.298685 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.55
• LOG S: -0.37
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 4