5-(1-cyclohexanecarbonylpyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 414755
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(onc1c1c(OC)cccc1)C1N(C(=O)C2CCCCC2)CCC1
• Canonical SMILES: COc1ccccc1c1noc(n1)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-25-17-12-6-5-10-15(17)18-21-19(26-22-18)16-11-7-13-23(16)20(24)14-8-3-2-4-9-14/h5-6,10,12,14,16H,2-4,7-9,11,13H2,1H3
• InChIKey: ZAOBTCAVEPKRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclohexanecarbonylpyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-cyclohexanecarbonylpyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-[1-(cyclohexylcarbonyl)-2-pyrrolidinyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8900344
• LogD (pH = 7.4): 3.8900354
• Log P: 3.8900354
• Molar Refractivity: 109.1778 cm^3
• Polarizability: 38.248905 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -3.45
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4