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

• ChemBase ID: 401833
• Molecular Formular: C12H18FN3O2
• Molecular Mass: 255.2886232
• Monoisotopic Mass: 255.13830505
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1nc(oc1C(=O)NC[C@@H]1C[C@@H](CN1)F)CC
• InChI: InChI=1S/C12H18FN3O2/c1-3-10-16-7(2)11(18-10)12(17)15-6-9-4-8(13)5-14-9/h8-9,14H,3-6H2,1-2H3,(H,15,17)/t8-,9-/m0/s1
• InChIKey: XOCWIQBHCIWNSD-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2943072
• LogD (pH = 7.4): -1.7745225
• Log P: -0.2910193
• Molar Refractivity: 63.8405 cm^3
• Polarizability: 24.337074 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -1.79
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4