2-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 643123
• Molecular Formular: C23H17FN2O2
• Molecular Mass: 372.3916832
• Monoisotopic Mass: 372.12740601
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cc2nc(oc2cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c(o1)ccc(c2)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C23H17FN2O2/c24-17-8-4-7-16(11-17)23-26-20-12-15(9-10-21(20)28-23)22(27)25-19-13-18(19)14-5-2-1-3-6-14/h1-12,18-19H,13H2,(H,25,27)/t18-,19+/m0/s1
• InChIKey: XJOOXSMYLNHWQC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(3-fluorophenyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.583447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.525995
• LogD (pH = 7.4): 4.5259953
• Log P: 4.5259953
• Molar Refractivity: 113.794 cm^3
• Polarizability: 40.98073 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.85
• LOG S: -7.21
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4