N-(1-phenylcyclopropyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 683182
• Molecular Formular: C23H19N3O3
• Molecular Mass: 385.41526
• Monoisotopic Mass: 385.14264148
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c27-22(25-23(10-11-23)17-6-2-1-3-7-17)21-14-19(29-26-21)15-28-18-8-9-20-16(13-18)5-4-12-24-20/h1-9,12-14H,10-11,15H2,(H,25,27)
• InChIKey: QBNPILCATGYPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylcyclopropyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1-phenylcyclopropyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(1-phenylcyclopropyl)-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.503844
• LogD (pH = 7.4): 3.5555103
• Log P: 3.556222
• Molar Refractivity: 107.6911 cm^3
• Polarizability: 42.258324 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: 3.91
• LOG S: -5.95
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6