N-{2-[(5-ethyl-1,2-oxazol-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 456301
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(noc(c1)CC)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H16N4O3/c1-2-11-8-12(18-21-11)14(20)17-7-6-16-13(19)10-4-3-5-15-9-10/h3-5,8-9H,2,6-7H2,1H3,(H,16,19)(H,17,20)
• InChIKey: YEUUORUMCKTVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-ethyl-1,2-oxazol-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(5-ethyl-1,2-oxazol-3-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(5-ethylisoxazol-3-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.386439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17330498
• LogD (pH = 7.4): 0.17833777
• Log P: 0.17840643
• Molar Refractivity: 76.684 cm^3
• Polarizability: 28.063292 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.44
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6