2-(3-methoxyphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 676856
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-15-8-5-9-16(10-15)26-13-20-22-19(12-27-20)21(24)23-18-11-17(18)14-6-3-2-4-7-14/h2-10,12,17-18H,11,13H2,1H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: HKUDMCYWOLMCDC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-methoxyphenoxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.821942
• LogD (pH = 7.4): 2.8219378
• Log P: 2.8219423
• Molar Refractivity: 99.0143 cm^3
• Polarizability: 38.1768 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -5.23
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6