2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 505204
• Molecular Formular: C18H22FN3O4
• Molecular Mass: 363.3833832
• Monoisotopic Mass: 363.15943442
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1coc(n1)COc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C18H22FN3O4/c1-11(2)22-7-14(16(23)8-22)21-18(24)15-9-26-17(20-15)10-25-13-5-3-4-12(19)6-13/h3-6,9,11,14,16,23H,7-8,10H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
• InChIKey: QUHJOTOJKQCOJX-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-fluorophenoxy)methyl]-N-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.282416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93614763
• LogD (pH = 7.4): 0.75766814
• Log P: 1.2079089
• Molar Refractivity: 91.8399 cm^3
• Polarizability: 35.339066 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: 0.04
• LOG S: -3.19
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6