3,5-dimethyl-N-[4-(pyridin-2-yl)butyl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 677047
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(c(onc1C)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1c(C)noc1C)NCCCCc1ccccn1
• InChI: InChI=1S/C15H19N3O2/c1-11-14(12(2)20-18-11)15(19)17-10-6-4-8-13-7-3-5-9-16-13/h3,5,7,9H,4,6,8,10H2,1-2H3,(H,17,19)
• InChIKey: IIOBFYZIZSZYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[4-(pyridin-2-yl)butyl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[4-(pyridin-2-yl)butyl]-1,2-oxazole-4-carboxamide
• Synonyms: 3,5-dimethyl-N-[4-(2-pyridinyl)butyl]-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.344476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96893173
• LogD (pH = 7.4): 1.2950368
• Log P: 1.3015542
• Molar Refractivity: 77.2052 cm^3
• Polarizability: 28.677532 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -4.44
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6