3-phenyl-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 549658
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)NC2CCN(Cc3cnccc3)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)NC1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c27-22(20-16-28-25-21(20)18-7-2-1-3-8-18)24-19-9-5-12-26(13-10-19)15-17-6-4-11-23-14-17/h1-4,6-8,11,14,16,19H,5,9-10,12-13,15H2,(H,24,27)
• InChIKey: AVPIQFFATFVAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-phenyl-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-1,2-oxazole-4-carboxamide
• Synonyms: 3-phenyl-N-[1-(3-pyridinylmethyl)-4-azepanyl]-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27000153
• LogD (pH = 7.4): 1.4981371
• Log P: 2.4961526
• Molar Refractivity: 108.7907 cm^3
• Polarizability: 42.490635 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -1.47
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5