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

• ChemBase ID: 355446
• Molecular Formular: C25H22N2O2
• Molecular Mass: 382.45438
• Monoisotopic Mass: 382.16812795
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C25H22N2O2/c28-25(27-21-16-20(21)18-9-5-2-6-10-18)19-12-13-23-22(15-19)26-24(29-23)14-11-17-7-3-1-4-8-17/h1-10,12-13,15,20-21H,11,14,16H2,(H,27,28)/t20-,21+/m0/s1
• InChIKey: LLNALJSTDVDLAP-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.588024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7604947
• LogD (pH = 7.4): 4.760496
• Log P: 4.760496
• Molar Refractivity: 112.2396 cm^3
• Polarizability: 44.20416 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.82
• LOG S: -7.38
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6