2-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 588475
• Molecular Formular: C23H19N3O3
• Molecular Mass: 385.41526
• Monoisotopic Mass: 385.14264148
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c27-23(26-19-11-18(19)15-5-2-1-3-6-15)20-13-29-22(25-20)14-28-21-8-4-7-16-12-24-10-9-17(16)21/h1-10,12-13,18-19H,11,14H2,(H,26,27)/t18-,19+/m0/s1
• InChIKey: PLZYEDQAEJDWFE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(5-isoquinolinyloxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7097704
• LogD (pH = 7.4): 2.750857
• Log P: 2.7514179
• Molar Refractivity: 106.8444 cm^3
• Polarizability: 42.255768 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -5.98
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6