N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 381618
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-27-19-10-7-18(8-11-19)9-13-21-24-25-22(28-21)14-12-20(26)23-16-15-17-5-3-2-4-6-17/h5,7-8,10-11H,2-4,6,9,12-16H2,1H3,(H,23,26)
• InChIKey: RZTWBVARKIKKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.638967
• LogD (pH = 7.4): 2.638967
• Log P: 2.638967
• Molar Refractivity: 110.5363 cm^3
• Polarizability: 41.573345 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -5.6
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9