N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 501099
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(noc(c1)CCC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCCc1cc(no1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H22N2O2/c1-2-3-14-10-15(18-20-14)16(19)17-7-6-13-9-11-4-5-12(13)8-11/h4-5,10-13H,2-3,6-9H2,1H3,(H,17,19)/t11-,12+,13-/m1/s1
• InChIKey: QATPHTRRZIDMJV-FRRDWIJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.416006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7493303
• LogD (pH = 7.4): 2.7493267
• Log P: 2.7493305
• Molar Refractivity: 79.6114 cm^3
• Polarizability: 29.482714 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -3.57
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6