N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 359783
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(noc1CN(C(=O)C1NCCC1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)C1CCCN1)C
• InChI: InChI=1S/C16H20N4O2/c1-11-5-3-6-12(9-11)15-18-14(22-19-15)10-20(2)16(21)13-7-4-8-17-13/h3,5-6,9,13,17H,4,7-8,10H2,1-2H3
• InChIKey: JJYVXGDMCNECQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2303118
• LogD (pH = 7.4): -0.28032723
• Log P: 2.0924196
• Molar Refractivity: 94.6879 cm^3
• Polarizability: 32.376125 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.66
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4