N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 427368
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: n1nc(oc1CCC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H31N3O2/c28-22(25-15-14-21-17-19-10-11-20(21)16-19)12-13-24-27-26-23(29-24)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-11,19-21H,4-5,8-9,12-17H2,(H,25,28)/t19-,20+,21-/m1/s1
• InChIKey: ATWKPPXYFDGZSA-QHAWAJNXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3951771
• LogD (pH = 7.4): 3.3951771
• Log P: 3.3951771
• Molar Refractivity: 116.2357 cm^3
• Polarizability: 43.847965 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -6.57
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 11