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

• ChemBase ID: 828069
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCCc1ccccc1
• InChI: InChI=1S/C23H21N3O3/c27-23(25-13-4-8-17-6-2-1-3-7-17)22-15-20(29-26-22)16-28-19-10-11-21-18(14-19)9-5-12-24-21/h1-3,5-7,9-12,14-15H,4,8,13,16H2,(H,25,27)
• InChIKey: HYDFJAXTSYOOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8477407
• LogD (pH = 7.4): 3.8994076
• Log P: 3.9001186
• Molar Refractivity: 109.9463 cm^3
• Polarizability: 42.99265 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -6.3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8