N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 326685
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CCc1nnc(o1)CCc1ccccc1)(C)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H31N3O2/c1-24(2)19-10-9-18(20(24)16-19)14-15-25-21(28)11-13-23-27-26-22(29-23)12-8-17-6-4-3-5-7-17/h3-7,9,19-20H,8,10-16H2,1-2H3,(H,25,28)/t19-,20-/m0/s1
• InChIKey: PPCLZQKMOKQCDI-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0494483
• LogD (pH = 7.4): 3.0494483
• Log P: 3.0494483
• Molar Refractivity: 115.7908 cm^3
• Polarizability: 43.84713 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -6.47
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9