1-(2-methoxyethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase ID: 400903
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(noc1C1CN(C(=O)CC1)CCOC)c1c(C)cccc1
• Canonical SMILES: COCCN1CC(CCC1=O)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-5-3-4-6-14(12)16-18-17(23-19-16)13-7-8-15(21)20(11-13)9-10-22-2/h3-6,13H,7-11H2,1-2H3
• InChIKey: JSMXQGFOEQYSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• Synonyms: 1-(2-methoxyethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.426899
• LogD (pH = 7.4): 2.426899
• Log P: 2.426899
• Molar Refractivity: 97.8084 cm^3
• Polarizability: 33.393074 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -3.52
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5