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

• ChemBase ID: 523985
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1nccnc1
• InChI: InChI=1S/C21H19N5O3/c1-14(9-16-12-22-7-8-23-16)25-21(27)20-11-18(29-26-20)13-28-17-4-5-19-15(10-17)3-2-6-24-19/h2-8,10-12,14H,9,13H2,1H3,(H,25,27)
• InChIKey: AJGIYFHANSNOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4142213
• LogD (pH = 7.4): 1.4658941
• Log P: 1.4666034
• Molar Refractivity: 104.8725 cm^3
• Polarizability: 41.200348 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.55
• LOG S: -4.58
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7