5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 850640
• Molecular Formular: C18H17ClN4O3
• Molecular Mass: 372.80558
• Monoisotopic Mass: 372.0989181
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cncc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C18H17ClN4O3/c1-12(5-13-3-2-4-20-8-13)22-18(24)17-7-16(26-23-17)11-25-15-6-14(19)9-21-10-15/h2-4,6-10,12H,5,11H2,1H3,(H,22,24)
• InChIKey: HQEXTXCCLNWKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[1-methyl-2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.791627
• LogD (pH = 7.4): 1.8818527
• Log P: 1.88317
• Molar Refractivity: 96.3338 cm^3
• Polarizability: 36.546196 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -4.36
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7