1-[2-(4-methoxyphenyl)ethyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one

• ChemBase ID: 438245
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(cc2)OC)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O3S/c1-23-15-6-3-13(4-7-15)9-10-21-11-14(5-8-17(21)22)18-19-16(12-25-2)20-24-18/h3-4,6-7,14H,5,8-12H2,1-2H3
• InChIKey: CAYBSOZZAPJEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5585995
• LogD (pH = 7.4): 2.5585997
• Log P: 2.5585997
• Molar Refractivity: 99.248 cm^3
• Polarizability: 37.684757 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -3.66
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7