5-(2,6-difluorophenoxymethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 473221
• Molecular Formular: C17H19F2N3O4
• Molecular Mass: 367.3472664
• Monoisotopic Mass: 367.13436254
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H19F2N3O4/c1-22-7-10(5-11(22)8-23)20-17(24)15-6-12(26-21-15)9-25-16-13(18)3-2-4-14(16)19/h2-4,6,10-11,23H,5,7-9H2,1H3,(H,20,24)/t10-,11+/m1/s1
• InChIKey: JMGPNJQMUBCPQU-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.285531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1248524
• LogD (pH = 7.4): 0.5287932
• Log P: 0.9066762
• Molar Refractivity: 89.0374 cm^3
• Polarizability: 33.304592 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.16
• LOG S: -3.33
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6