N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 725088
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(onc(c1)CC)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C16H22N4O2/c1-4-13-10-14(22-19-13)16(21)18-11-12-8-7-9-17-15(12)20(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H,18,21)
• InChIKey: ZCZBQPGTMGAVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.0869327
• Molar Refractivity: 87.266 cm^3
• Polarizability: 31.814182 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.40865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3851285
• LogD (pH = 7.4): 2.0621798

供应商提供(Chembridge)

• Log P: 2.69
• LOG S: -4.0
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1