N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 386403
• Molecular Formular: C11H16FN3O2
• Molecular Mass: 241.2620432
• Monoisotopic Mass: 241.12265499
• SMILES: c1(C(=O)NC[C@H]2NC[C@H](C2)F)c(onc1C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C11H16FN3O2/c1-6-10(7(2)17-15-6)11(16)14-5-9-3-8(12)4-13-9/h8-9,13H,3-5H2,1-2H3,(H,14,16)/t8-,9-/m0/s1
• InChIKey: WCIOHIKNTTYTQV-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.323042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.415723
• LogD (pH = 7.4): -1.8959564
• Log P: -0.41240564
• Molar Refractivity: 60.7777 cm^3
• Polarizability: 22.515457 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.05
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3