N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 541704
• Molecular Formular: C19H23FN2O2
• Molecular Mass: 330.3965232
• Monoisotopic Mass: 330.17435621
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H23FN2O2/c1-12(2)18-11-17(22-24-18)19(23)21-16-5-3-4-14(16)10-13-6-8-15(20)9-7-13/h6-9,11-12,14,16H,3-5,10H2,1-2H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: IVBOSYNLGKZZGO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-5-isopropyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.516529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3257637
• LogD (pH = 7.4): 4.325761
• Log P: 4.3257637
• Molar Refractivity: 91.0456 cm^3
• Polarizability: 34.19446 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.67
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5