5-{[(5-chloropyridin-3-yl)oxy]methyl}-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 550275
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1cncc(c1)Cl)CC=C
• InChI: InChI=1S/C16H16ClN3O3/c1-3-5-20(6-4-2)16(21)15-8-14(23-19-15)11-22-13-7-12(17)9-18-10-13/h3-4,7-10H,1-2,5-6,11H2
• InChIKey: LSQBXQGJDVRYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.356314
• LogD (pH = 7.4): 2.3572962
• Log P: 2.3573089
• Molar Refractivity: 87.9264 cm^3
• Polarizability: 32.880405 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.25
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 8