(2S,4R)-4-(4-fluorobenzamido)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 826532
• Molecular Formular: C19H18FN5O4
• Molecular Mass: 399.3757232
• Monoisotopic Mass: 399.1342823
• SMILES: n1c(onc1CNC(=O)[C@H]1NC[C@H](NC(=O)c2ccc(cc2)F)C1)c1occc1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccc(cc1)F)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H18FN5O4/c20-12-5-3-11(4-6-12)17(26)23-13-8-14(21-9-13)18(27)22-10-16-24-19(29-25-16)15-2-1-7-28-15/h1-7,13-14,21H,8-10H2,(H,22,27)(H,23,26)/t13-,14+/m1/s1
• InChIKey: AYLSYKYCWSMOIO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-fluorobenzamido)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-fluorobenzamido)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(4-fluorobenzoyl)amino]-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.826647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.149413
• LogD (pH = 7.4): -0.5931587
• Log P: 0.9527463
• Molar Refractivity: 110.3212 cm^3
• Polarizability: 37.890064 Å^3
• Polar Surface Area: 122.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.83
• LOG S: -2.82
• Polar Surface Area: 122.29 Å^2
• Rotatable Bonds: 6